(Z)-3-[6-[(Z)-2-[3-[2-bromo-3-[(Z)-3-[4-chloro-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-hydroxyprop-2-enyl]-5,6-dimethoxyphenyl]peroxy-4,5-dimethoxyphenyl]ethenyl]-2,3-dimethoxyanilino]-1-phenylprop-2-en-1-one

C56H56BrClN2O14 — CID 134378147

About (Z)-3-[6-[(Z)-2-[3-[2-bromo-3-[(Z)-3-[4-chloro-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-hydroxyprop-2-enyl]-5,6-dimethoxyphenyl]peroxy-4,5-dimethoxyphenyl]ethenyl]-2,3-dimethoxyanilino]-1-phenylprop-2-en-1-one

(Z)-3-[6-[(Z)-2-[3-[2-bromo-3-[(Z)-3-[4-chloro-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-hydroxyprop-2-enyl]-5,6-dimethoxyphenyl]peroxy-4,5-dimethoxyphenyl]ethenyl]-2,3-dimethoxyanilino]-1-phenylprop-2-en-1-one (PubChem CID 134378147) has the molecular formula C56H56BrClN2O14 and a molecular weight of 1096.42 g/mol. Its IUPAC name is (Z)-3-[6-[(Z)-2-[3-[2-bromo-3-[(Z)-3-[4-chloro-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-hydroxyprop-2-enyl]-5,6-dimethoxyphenyl]peroxy-4,5-dimethoxyphenyl]ethenyl]-2,3-dimethoxyanilino]-1-phenylprop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-3-[6-[(Z)-2-[3-[2-bromo-3-[(Z)-3-[4-chloro-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-hydroxyprop-2-enyl]-5,6-dimethoxyphenyl]peroxy-4,5-dimethoxyphenyl]ethenyl]-2,3-dimethoxyanilino]-1-phenylprop-2-en-1-one
• PubChem CID: 134378147
• Molecular Formula: C56H56BrClN2O14
• Molecular Weight: 1096.42 g/mol
• Exact Mass: 1094.26
• IUPAC Name: (Z)-3-[6-[(Z)-2-[3-[2-bromo-3-[(Z)-3-[4-chloro-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-hydroxyprop-2-enyl]-5,6-dimethoxyphenyl]peroxy-4,5-dimethoxyphenyl]ethenyl]-2,3-dimethoxyanilino]-1-phenylprop-2-en-1-one
• SMILES: COc1cc(N/C=C\C(O)c2cc(OC)c(OC)c(OOc3cc(/C=C\c4ccc(OC)c(OC)c4N/C=C\C(=O)c4ccccc4)cc(OC)c3OC)c2Br)c(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1Cl
• InChI: InChI=1S/C56H56BrClN2O14/c1-63-43-21-20-36(51(54(43)71-9)60-25-22-41(61)35-14-12-11-13-15-35)18-16-34-28-47(67-5)53(70-8)49(29-34)73-74-56-50(57)38(31-48(68-6)55(56)72-10)42(62)23-24-59-40-32-44(64-2)39(58)30-37(40)19-17-33-26-45(65-3)52(69-7)46(27-33)66-4/h11-32,42,59-60,62H,1-10H3/b18-16-,19-17-,24-23-,25-22-
• InChIKey: GIBNYNVBWKIURG-HAMSJNKISA-N
• XLogP: 12.37
• TPSA: 172.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.42
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[6-[(Z)-2-[3-[2-bromo-3-[(Z)-3-[4-chloro-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-hydroxyprop-2-enyl]-5,6-dimethoxyphenyl]peroxy-4,5-dimethoxyphenyl]ethenyl]-2,3-dimethoxyanilino]-1-phenylprop-2-en-1-one?

The IUPAC name of (Z)-3-[6-[(Z)-2-[3-[2-bromo-3-[(Z)-3-[4-chloro-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-hydroxyprop-2-enyl]-5,6-dimethoxyphenyl]peroxy-4,5-dimethoxyphenyl]ethenyl]-2,3-dimethoxyanilino]-1-phenylprop-2-en-1-one (CID 134378147) is (Z)-3-[6-[(Z)-2-[3-[2-bromo-3-[(Z)-3-[4-chloro-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-hydroxyprop-2-enyl]-5,6-dimethoxyphenyl]peroxy-4,5-dimethoxyphenyl]ethenyl]-2,3-dimethoxyanilino]-1-phenylprop-2-en-1-one.

What is the SMILES notation for (Z)-3-[6-[(Z)-2-[3-[2-bromo-3-[(Z)-3-[4-chloro-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-hydroxyprop-2-enyl]-5,6-dimethoxyphenyl]peroxy-4,5-dimethoxyphenyl]ethenyl]-2,3-dimethoxyanilino]-1-phenylprop-2-en-1-one?

The canonical SMILES for (Z)-3-[6-[(Z)-2-[3-[2-bromo-3-[(Z)-3-[4-chloro-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-hydroxyprop-2-enyl]-5,6-dimethoxyphenyl]peroxy-4,5-dimethoxyphenyl]ethenyl]-2,3-dimethoxyanilino]-1-phenylprop-2-en-1-one is COc1cc(N/C=C\C(O)c2cc(OC)c(OC)c(OOc3cc(/C=C\c4ccc(OC)c(OC)c4N/C=C\C(=O)c4ccccc4)cc(OC)c3OC)c2Br)c(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1Cl.

What is the InChIKey of (Z)-3-[6-[(Z)-2-[3-[2-bromo-3-[(Z)-3-[4-chloro-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-hydroxyprop-2-enyl]-5,6-dimethoxyphenyl]peroxy-4,5-dimethoxyphenyl]ethenyl]-2,3-dimethoxyanilino]-1-phenylprop-2-en-1-one?

The InChIKey is GIBNYNVBWKIURG-HAMSJNKISA-N. The full InChI is InChI=1S/C56H56BrClN2O14/c1-63-43-21-20-36(51(54(43)71-9)60-25-22-41(61)35-14-12-11-13-15-35)18-16-34-28-47(67-5)53(70-8)49(29-34)73-74-56-50(57)38(31-48(68-6)55(56)72-10)42(62)23-24-59-40-32-44(64-2)39(58)30-37(40)19-17-33-26-45(65-3)52(69-7)46(27-33)66-4/h11-32,42,59-60,62H,1-10H3/b18-16-,19-17-,24-23-,25-22-.

What are the key properties of (Z)-3-[6-[(Z)-2-[3-[2-bromo-3-[(Z)-3-[4-chloro-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-hydroxyprop-2-enyl]-5,6-dimethoxyphenyl]peroxy-4,5-dimethoxyphenyl]ethenyl]-2,3-dimethoxyanilino]-1-phenylprop-2-en-1-one?

(Z)-3-[6-[(Z)-2-[3-[2-bromo-3-[(Z)-3-[4-chloro-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-hydroxyprop-2-enyl]-5,6-dimethoxyphenyl]peroxy-4,5-dimethoxyphenyl]ethenyl]-2,3-dimethoxyanilino]-1-phenylprop-2-en-1-one has a molecular weight of 1096.42 g/mol, XLogP of 12.37, 25 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[6-[(Z)-2-[3-[2-bromo-3-[(Z)-3-[4-chloro-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-hydroxyprop-2-enyl]-5,6-dimethoxyphenyl]peroxy-4,5-dimethoxyphenyl]ethenyl]-2,3-dimethoxyanilino]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 134378147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).