3-[2-[(Z)-2-[3-[[2-amino-3-[(Z)-3-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-enoyl]phenyl]methoxy]-4,5-dimethoxyphenyl]ethenyl]-4,5-dimethoxyanilino]-1-(4-fluorophenyl)propan-1-one

C56H58FN3O12 — CID 134378115

About 3-[2-[(Z)-2-[3-[[2-amino-3-[(Z)-3-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-enoyl]phenyl]methoxy]-4,5-dimethoxyphenyl]ethenyl]-4,5-dimethoxyanilino]-1-(4-fluorophenyl)propan-1-one

3-[2-[(Z)-2-[3-[[2-amino-3-[(Z)-3-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-enoyl]phenyl]methoxy]-4,5-dimethoxyphenyl]ethenyl]-4,5-dimethoxyanilino]-1-(4-fluorophenyl)propan-1-one (PubChem CID 134378115) has the molecular formula C56H58FN3O12 and a molecular weight of 984.09 g/mol. Its IUPAC name is 3-[2-[(Z)-2-[3-[[2-amino-3-[(Z)-3-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-enoyl]phenyl]methoxy]-4,5-dimethoxyphenyl]ethenyl]-4,5-dimethoxyanilino]-1-(4-fluorophenyl)propan-1-one.

Molecular Properties

• Compound Name: 3-[2-[(Z)-2-[3-[[2-amino-3-[(Z)-3-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-enoyl]phenyl]methoxy]-4,5-dimethoxyphenyl]ethenyl]-4,5-dimethoxyanilino]-1-(4-fluorophenyl)propan-1-one
• PubChem CID: 134378115
• Molecular Formula: C56H58FN3O12
• Molecular Weight: 984.09 g/mol
• Exact Mass: 983.40
• IUPAC Name: 3-[2-[(Z)-2-[3-[[2-amino-3-[(Z)-3-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-enoyl]phenyl]methoxy]-4,5-dimethoxyphenyl]ethenyl]-4,5-dimethoxyanilino]-1-(4-fluorophenyl)propan-1-one
• SMILES: COc1cc(/C=C\c2cc(OC)c(OC)c(OC)c2)c(N/C=C\C(=O)c2cccc(COc3cc(/C=C\c4cc(OC)c(OC)cc4NCCC(=O)c4ccc(F)cc4)cc(OC)c3OC)c2N)cc1OC
• InChI: InChI=1S/C56H58FN3O12/c1-63-46-29-37(15-13-34-25-50(67-5)55(70-8)51(26-34)68-6)43(32-49(46)66-4)60-24-22-45(62)41-12-10-11-39(54(41)58)33-72-53-28-35(27-52(69-7)56(53)71-9)14-16-38-30-47(64-2)48(65-3)31-42(38)59-23-21-44(61)36-17-19-40(57)20-18-36/h10-20,22,24-32,59-60H,21,23,33,58H2,1-9H3/b15-13-,16-14-,24-22-
• InChIKey: CYLHJHJBOIASFE-LZLQKPSESA-N
• XLogP: 10.90
• TPSA: 176.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	984.09
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(Z)-2-[3-[[2-amino-3-[(Z)-3-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-enoyl]phenyl]methoxy]-4,5-dimethoxyphenyl]ethenyl]-4,5-dimethoxyanilino]-1-(4-fluorophenyl)propan-1-one?

The IUPAC name of 3-[2-[(Z)-2-[3-[[2-amino-3-[(Z)-3-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-enoyl]phenyl]methoxy]-4,5-dimethoxyphenyl]ethenyl]-4,5-dimethoxyanilino]-1-(4-fluorophenyl)propan-1-one (CID 134378115) is 3-[2-[(Z)-2-[3-[[2-amino-3-[(Z)-3-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-enoyl]phenyl]methoxy]-4,5-dimethoxyphenyl]ethenyl]-4,5-dimethoxyanilino]-1-(4-fluorophenyl)propan-1-one.

What is the SMILES notation for 3-[2-[(Z)-2-[3-[[2-amino-3-[(Z)-3-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-enoyl]phenyl]methoxy]-4,5-dimethoxyphenyl]ethenyl]-4,5-dimethoxyanilino]-1-(4-fluorophenyl)propan-1-one?

The canonical SMILES for 3-[2-[(Z)-2-[3-[[2-amino-3-[(Z)-3-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-enoyl]phenyl]methoxy]-4,5-dimethoxyphenyl]ethenyl]-4,5-dimethoxyanilino]-1-(4-fluorophenyl)propan-1-one is COc1cc(/C=C\c2cc(OC)c(OC)c(OC)c2)c(N/C=C\C(=O)c2cccc(COc3cc(/C=C\c4cc(OC)c(OC)cc4NCCC(=O)c4ccc(F)cc4)cc(OC)c3OC)c2N)cc1OC.

What is the InChIKey of 3-[2-[(Z)-2-[3-[[2-amino-3-[(Z)-3-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-enoyl]phenyl]methoxy]-4,5-dimethoxyphenyl]ethenyl]-4,5-dimethoxyanilino]-1-(4-fluorophenyl)propan-1-one?

The InChIKey is CYLHJHJBOIASFE-LZLQKPSESA-N. The full InChI is InChI=1S/C56H58FN3O12/c1-63-46-29-37(15-13-34-25-50(67-5)55(70-8)51(26-34)68-6)43(32-49(46)66-4)60-24-22-45(62)41-12-10-11-39(54(41)58)33-72-53-28-35(27-52(69-7)56(53)71-9)14-16-38-30-47(64-2)48(65-3)31-42(38)59-23-21-44(61)36-17-19-40(57)20-18-36/h10-20,22,24-32,59-60H,21,23,33,58H2,1-9H3/b15-13-,16-14-,24-22-.

What are the key properties of 3-[2-[(Z)-2-[3-[[2-amino-3-[(Z)-3-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-enoyl]phenyl]methoxy]-4,5-dimethoxyphenyl]ethenyl]-4,5-dimethoxyanilino]-1-(4-fluorophenyl)propan-1-one?

3-[2-[(Z)-2-[3-[[2-amino-3-[(Z)-3-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-enoyl]phenyl]methoxy]-4,5-dimethoxyphenyl]ethenyl]-4,5-dimethoxyanilino]-1-(4-fluorophenyl)propan-1-one has a molecular weight of 984.09 g/mol, XLogP of 10.90, 25 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(Z)-2-[3-[[2-amino-3-[(Z)-3-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-enoyl]phenyl]methoxy]-4,5-dimethoxyphenyl]ethenyl]-4,5-dimethoxyanilino]-1-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 134378115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).