4-[4-[(E)-3-[3-acetamido-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3,5-dichloro-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3-methoxy-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate

C148H153Cl2N5O30S4 — CID 159984053

About 4-[4-[(E)-3-[3-acetamido-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3,5-dichloro-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3-methoxy-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate

4-[4-[(E)-3-[3-acetamido-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3,5-dichloro-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3-methoxy-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate (PubChem CID 159984053) has the molecular formula C148H153Cl2N5O30S4 and a molecular weight of 2681.03 g/mol. Its IUPAC name is 4-[4-[(E)-3-[3-acetamido-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3,5-dichloro-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3-methoxy-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate.

Molecular Properties

• Compound Name: 4-[4-[(E)-3-[3-acetamido-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3,5-dichloro-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3-methoxy-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate
• PubChem CID: 159984053
• Molecular Formula: C148H153Cl2N5O30S4
• Molecular Weight: 2681.03 g/mol
• Exact Mass: 2677.89
• IUPAC Name: 4-[4-[(E)-3-[3-acetamido-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3,5-dichloro-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3-methoxy-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate
• SMILES: C=CC(=O)OCCCCOc1ccc(/C=C/C(=O)Sc2cc(Cl)c(/N=C/c3ccc(OCCCCOC(=O)C=C)cc3)c(Cl)c2)cc1.C=CC(=O)OCCCCOc1ccc(/C=C/C(=O)Sc2ccc(/N=C/c3ccc(OCCCCOC(=O)C=C)cc3)c(C)c2)cc1.C=CC(=O)OCCCCOc1ccc(/C=C/C(=O)Sc2ccc(/N=C/c3ccc(OCCCCOC(=O)C=C)cc3)c(NC(C)=O)c2)cc1.C=CC(=O)OCCCCOc1ccc(/C=C/C(=O)Sc2ccc(/N=C/c3ccc(OCCCCOC(=O)C=C)cc3)c(OC)c2)cc1
• InChI: InChI=1S/C38H40N2O8S.C37H39NO8S.C37H39NO7S.C36H35Cl2NO7S/c1-4-36(42)47-24-8-6-22-45-31-15-10-29(11-16-31)14-21-38(44)49-33-19-20-34(35(26-33)40-28(3)41)39-27-30-12-17-32(18-13-30)46-23-7-9-25-48-37(43)5-2;1-4-35(39)45-24-8-6-22-43-30-15-10-28(11-16-30)14-21-37(41)47-32-19-20-33(34(26-32)42-3)38-27-29-12-17-31(18-13-29)44-23-7-9-25-46-36(40)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;1-3-33(40)45-21-7-5-19-43-28-14-9-26(10-15-28)13-18-35(42)47-30-23-31(37)36(32(38)24-30)39-25-27-11-16-29(17-12-27)44-20-6-8-22-46-34(41)4-2/h4-5,10-21,26-27H,1-2,6-9,22-25H2,3H3,(H,40,41);4-5,10-21,26-27H,1-2,6-9,22-25H2,3H3;4-5,10-21,26-27H,1-2,6-9,22-25H2,3H3;3-4,9-18,23-25H,1-2,5-8,19-22H2/b21-14+,39-27+;2*21-14+,38-27+;18-13+,39-25+
• InChIKey: OGCLYULEIZTYKF-XIBZARSCSA-N
• XLogP: 31.77
• TPSA: 440.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 38
• Rotatable Bonds: 78
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2681.03
LogP ≤ 5	31.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	38

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': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-3-[3-acetamido-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3,5-dichloro-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3-methoxy-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate?

The IUPAC name of 4-[4-[(E)-3-[3-acetamido-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3,5-dichloro-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3-methoxy-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate (CID 159984053) is 4-[4-[(E)-3-[3-acetamido-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3,5-dichloro-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3-methoxy-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate.

What is the SMILES notation for 4-[4-[(E)-3-[3-acetamido-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3,5-dichloro-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3-methoxy-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate?

The canonical SMILES for 4-[4-[(E)-3-[3-acetamido-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3,5-dichloro-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3-methoxy-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate is C=CC(=O)OCCCCOc1ccc(/C=C/C(=O)Sc2cc(Cl)c(/N=C/c3ccc(OCCCCOC(=O)C=C)cc3)c(Cl)c2)cc1.C=CC(=O)OCCCCOc1ccc(/C=C/C(=O)Sc2ccc(/N=C/c3ccc(OCCCCOC(=O)C=C)cc3)c(C)c2)cc1.C=CC(=O)OCCCCOc1ccc(/C=C/C(=O)Sc2ccc(/N=C/c3ccc(OCCCCOC(=O)C=C)cc3)c(NC(C)=O)c2)cc1.C=CC(=O)OCCCCOc1ccc(/C=C/C(=O)Sc2ccc(/N=C/c3ccc(OCCCCOC(=O)C=C)cc3)c(OC)c2)cc1.

What is the InChIKey of 4-[4-[(E)-3-[3-acetamido-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3,5-dichloro-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3-methoxy-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate?

The InChIKey is OGCLYULEIZTYKF-XIBZARSCSA-N. The full InChI is InChI=1S/C38H40N2O8S.C37H39NO8S.C37H39NO7S.C36H35Cl2NO7S/c1-4-36(42)47-24-8-6-22-45-31-15-10-29(11-16-31)14-21-38(44)49-33-19-20-34(35(26-33)40-28(3)41)39-27-30-12-17-32(18-13-30)46-23-7-9-25-48-37(43)5-2;1-4-35(39)45-24-8-6-22-43-30-15-10-28(11-16-30)14-21-37(41)47-32-19-20-33(34(26-32)42-3)38-27-29-12-17-31(18-13-29)44-23-7-9-25-46-36(40)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;1-3-33(40)45-21-7-5-19-43-28-14-9-26(10-15-28)13-18-35(42)47-30-23-31(37)36(32(38)24-30)39-25-27-11-16-29(17-12-27)44-20-6-8-22-46-34(41)4-2/h4-5,10-21,26-27H,1-2,6-9,22-25H2,3H3,(H,40,41);4-5,10-21,26-27H,1-2,6-9,22-25H2,3H3;4-5,10-21,26-27H,1-2,6-9,22-25H2,3H3;3-4,9-18,23-25H,1-2,5-8,19-22H2/b21-14+,39-27+;2*21-14+,38-27+;18-13+,39-25+.

What are the key properties of 4-[4-[(E)-3-[3-acetamido-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3,5-dichloro-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3-methoxy-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate?

4-[4-[(E)-3-[3-acetamido-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3,5-dichloro-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3-methoxy-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate has a molecular weight of 2681.03 g/mol, XLogP of 31.77, 78 rotatable bonds, 1 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(E)-3-[3-acetamido-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3,5-dichloro-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3-methoxy-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate;4-[4-[(E)-3-[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate is sourced from PubChem (CID 159984053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).