[3-bromo-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[3-chloro-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;methyl 2-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]-5-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoate

C147H150BrClN4O34 — CID 160748098

IUPAC[3-bromo-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[3-chloro-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;methyl 2-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]-5-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoate
SMILESC=CC(=O)OCCCCOc1ccc(/C=C/C(=O)Oc2ccc(/N=C/c3ccc(OCCCCOC(=O)C=C)cc3)c(Br)c2)cc1.C=CC(=O)OCCCCOc1ccc(/C=C/C(=O)Oc2ccc(/N=C/c3ccc(OCCCCOC(=O)C=C)cc3)c(C(=O)OC)c2)cc1.C=CC(=O)OCCCCOc1ccc(/C=C/C(=O)Oc2ccc(/N=C/c3ccc(OCCCCOC(=O)C=C)cc3)c(C)c2)cc1.C=CC(=O)OCCCCOc1ccc(/C=C/C(=O)Oc2ccc(/N=C/c3ccc(OCCCCOC(=O)C=C)cc3)c(Cl)c2)cc1
InChIInChI=1S/C38H39NO10.C37H39NO8.C36H36BrNO8.C36H36ClNO8/c1-4-35(40)47-24-8-6-22-45-30-15-10-28(11-16-30)14-21-37(42)49-32-19-20-34(33(26-32)38(43)44-3)39-27-29-12-17-31(18-13-29)46-23-7-9-25-48-36(41)5-2;1-4-35(39)44-24-8-6-22-42-31-15-10-29(11-16-31)14-21-37(41)46-33-19-20-34(28(3)26-33)38-27-30-12-17-32(18-13-30)43-23-7-9-25-45-36(40)5-2;2*1-3-34(39)44-23-7-5-21-42-29-14-9-27(10-15-29)13-20-36(41)46-31-18-19-33(32(37)25-31)38-26-28-11-16-30(17-12-28)43-22-6-8-24-45-35(40)4-2/h4-5,10-21,26-27H,1-2,6-9,22-25H2,3H3;4-5,10-21,26-27H,1-2,6-9,22-25H2,3H3;2*3-4,9-20,25-26H,1-2,5-8,21-24H2/b21-14+,39-27+;21-14+,38-27+;2*20-13+,38-26+
InChIKeyRWLLHWSALXXQAO-LCSNNDCMSA-N
MW2632.17 g/mol
LogP28.84
Rot. Bonds77

About [3-bromo-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[3-chloro-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;methyl 2-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]-5-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoate

[3-bromo-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[3-chloro-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;methyl 2-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]-5-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoate (PubChem CID 160748098) has the molecular formula C147H150BrClN4O34 and a molecular weight of 2632.17 g/mol. Its IUPAC name is [3-bromo-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[3-chloro-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;methyl 2-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]-5-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoate.

Molecular Properties

Compound Name[3-bromo-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[3-chloro-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;methyl 2-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]-5-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoate
PubChem CID160748098
Molecular FormulaC147H150BrClN4O34
Molecular Weight2632.17 g/mol
Exact Mass2628.90
IUPAC Name[3-bromo-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[3-chloro-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;methyl 2-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]-5-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoate
SMILESC=CC(=O)OCCCCOc1ccc(/C=C/C(=O)Oc2ccc(/N=C/c3ccc(OCCCCOC(=O)C=C)cc3)c(Br)c2)cc1.C=CC(=O)OCCCCOc1ccc(/C=C/C(=O)Oc2ccc(/N=C/c3ccc(OCCCCOC(=O)C=C)cc3)c(C(=O)OC)c2)cc1.C=CC(=O)OCCCCOc1ccc(/C=C/C(=O)Oc2ccc(/N=C/c3ccc(OCCCCOC(=O)C=C)cc3)c(C)c2)cc1.C=CC(=O)OCCCCOc1ccc(/C=C/C(=O)Oc2ccc(/N=C/c3ccc(OCCCCOC(=O)C=C)cc3)c(Cl)c2)cc1
InChIInChI=1S/C38H39NO10.C37H39NO8.C36H36BrNO8.C36H36ClNO8/c1-4-35(40)47-24-8-6-22-45-30-15-10-28(11-16-30)14-21-37(42)49-32-19-20-34(33(26-32)38(43)44-3)39-27-29-12-17-31(18-13-29)46-23-7-9-25-48-36(41)5-2;1-4-35(39)44-24-8-6-22-42-31-15-10-29(11-16-31)14-21-37(41)46-33-19-20-34(28(3)26-33)38-27-30-12-17-32(18-13-30)43-23-7-9-25-45-36(40)5-2;2*1-3-34(39)44-23-7-5-21-42-29-14-9-27(10-15-29)13-20-36(41)46-31-18-19-33(32(37)25-31)38-26-28-11-16-30(17-12-28)43-22-6-8-24-45-35(40)4-2/h4-5,10-21,26-27H,1-2,6-9,22-25H2,3H3;4-5,10-21,26-27H,1-2,6-9,22-25H2,3H3;2*3-4,9-20,25-26H,1-2,5-8,21-24H2/b21-14+,39-27+;21-14+,38-27+;2*20-13+,38-26+
InChIKeyRWLLHWSALXXQAO-LCSNNDCMSA-N
XLogP28.84
TPSA465.18 Ų
H-Bond Donors
H-Bond Acceptors38
Rotatable Bonds77
Heavy Atoms187
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002632.17
LogP ≤ 528.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-bromo-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[3-chloro-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;methyl 2-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]-5-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[3-chloro-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;methyl 2-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]-5-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoate?
The IUPAC name of [3-bromo-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[3-chloro-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;methyl 2-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]-5-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoate (CID 160748098) is [3-bromo-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[3-chloro-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;methyl 2-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]-5-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoate.
What is the SMILES notation for [3-bromo-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[3-chloro-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;methyl 2-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]-5-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoate?
The canonical SMILES for [3-bromo-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[3-chloro-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;methyl 2-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]-5-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoate is C=CC(=O)OCCCCOc1ccc(/C=C/C(=O)Oc2ccc(/N=C/c3ccc(OCCCCOC(=O)C=C)cc3)c(Br)c2)cc1.C=CC(=O)OCCCCOc1ccc(/C=C/C(=O)Oc2ccc(/N=C/c3ccc(OCCCCOC(=O)C=C)cc3)c(C(=O)OC)c2)cc1.C=CC(=O)OCCCCOc1ccc(/C=C/C(=O)Oc2ccc(/N=C/c3ccc(OCCCCOC(=O)C=C)cc3)c(C)c2)cc1.C=CC(=O)OCCCCOc1ccc(/C=C/C(=O)Oc2ccc(/N=C/c3ccc(OCCCCOC(=O)C=C)cc3)c(Cl)c2)cc1.
What is the InChIKey of [3-bromo-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[3-chloro-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;methyl 2-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]-5-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoate?
The InChIKey is RWLLHWSALXXQAO-LCSNNDCMSA-N. The full InChI is InChI=1S/C38H39NO10.C37H39NO8.C36H36BrNO8.C36H36ClNO8/c1-4-35(40)47-24-8-6-22-45-30-15-10-28(11-16-30)14-21-37(42)49-32-19-20-34(33(26-32)38(43)44-3)39-27-29-12-17-31(18-13-29)46-23-7-9-25-48-36(41)5-2;1-4-35(39)44-24-8-6-22-42-31-15-10-29(11-16-31)14-21-37(41)46-33-19-20-34(28(3)26-33)38-27-30-12-17-32(18-13-30)43-23-7-9-25-45-36(40)5-2;2*1-3-34(39)44-23-7-5-21-42-29-14-9-27(10-15-29)13-20-36(41)46-31-18-19-33(32(37)25-31)38-26-28-11-16-30(17-12-28)43-22-6-8-24-45-35(40)4-2/h4-5,10-21,26-27H,1-2,6-9,22-25H2,3H3;4-5,10-21,26-27H,1-2,6-9,22-25H2,3H3;2*3-4,9-20,25-26H,1-2,5-8,21-24H2/b21-14+,39-27+;21-14+,38-27+;2*20-13+,38-26+.
What are the key properties of [3-bromo-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[3-chloro-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;methyl 2-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]-5-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoate?
[3-bromo-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[3-chloro-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;methyl 2-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]-5-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoate has a molecular weight of 2632.17 g/mol, XLogP of 28.84, 77 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[3-chloro-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;methyl 2-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]-5-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoate is sourced from PubChem (CID 160748098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).