[4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-(4-acetyloxybutoxy)benzoate

C45H48N2O10 — CID 58451738

IUPAC[4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-(4-acetyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(/C(CC)=N/N=C(\CC)c3ccc(OC(=O)c4ccc(OCCCCOC(C)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C45H48N2O10/c1-5-41(33-12-24-39(25-13-33)56-44(50)35-16-20-37(21-17-35)53-29-9-8-28-52-32(4)48)46-47-42(6-2)34-14-26-40(27-15-34)57-45(51)36-18-22-38(23-19-36)54-30-10-11-31-55-43(49)7-3/h7,12-27H,3,5-6,8-11,28-31H2,1-2,4H3/b46-41+,47-42+
InChIKeyPJBUTWUEOJBORF-DKVNQICBSA-N
MW776.88 g/mol
LogP8.75
Rot. Bonds22

About [4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-(4-acetyloxybutoxy)benzoate

[4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-(4-acetyloxybutoxy)benzoate (PubChem CID 58451738) has the molecular formula C45H48N2O10 and a molecular weight of 776.88 g/mol. Its IUPAC name is [4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-(4-acetyloxybutoxy)benzoate.

Molecular Properties

Compound Name[4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-(4-acetyloxybutoxy)benzoate
PubChem CID58451738
Molecular FormulaC45H48N2O10
Molecular Weight776.88 g/mol
Exact Mass776.33
IUPAC Name[4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-(4-acetyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(/C(CC)=N/N=C(\CC)c3ccc(OC(=O)c4ccc(OCCCCOC(C)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C45H48N2O10/c1-5-41(33-12-24-39(25-13-33)56-44(50)35-16-20-37(21-17-35)53-29-9-8-28-52-32(4)48)46-47-42(6-2)34-14-26-40(27-15-34)57-45(51)36-18-22-38(23-19-36)54-30-10-11-31-55-43(49)7-3/h7,12-27H,3,5-6,8-11,28-31H2,1-2,4H3/b46-41+,47-42+
InChIKeyPJBUTWUEOJBORF-DKVNQICBSA-N
XLogP8.75
TPSA148.38 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.88
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-acetyloxybutoxy)benzoate
CID 134218639
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
[4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-ethylbenzoate
CID 144596314
[4-[1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 121311027
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 59181148
[4-(2-hydroxyethoxycarbonyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 168764528
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-(4-acetyloxybutoxy)benzoate?
The IUPAC name of [4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-(4-acetyloxybutoxy)benzoate (CID 58451738) is [4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-(4-acetyloxybutoxy)benzoate.
What is the SMILES notation for [4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-(4-acetyloxybutoxy)benzoate?
The canonical SMILES for [4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-(4-acetyloxybutoxy)benzoate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(/C(CC)=N/N=C(\CC)c3ccc(OC(=O)c4ccc(OCCCCOC(C)=O)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-(4-acetyloxybutoxy)benzoate?
The InChIKey is PJBUTWUEOJBORF-DKVNQICBSA-N. The full InChI is InChI=1S/C45H48N2O10/c1-5-41(33-12-24-39(25-13-33)56-44(50)35-16-20-37(21-17-35)53-29-9-8-28-52-32(4)48)46-47-42(6-2)34-14-26-40(27-15-34)57-45(51)36-18-22-38(23-19-36)54-30-10-11-31-55-43(49)7-3/h7,12-27H,3,5-6,8-11,28-31H2,1-2,4H3/b46-41+,47-42+.
What are the key properties of [4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-(4-acetyloxybutoxy)benzoate?
[4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-(4-acetyloxybutoxy)benzoate has a molecular weight of 776.88 g/mol, XLogP of 8.75, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-(4-acetyloxybutoxy)benzoate is sourced from PubChem (CID 58451738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).