(Z)-1-(3-amino-4-methoxyphenyl)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one

C29H32N2O7 — CID 118495306

About (Z)-1-(3-amino-4-methoxyphenyl)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one

(Z)-1-(3-amino-4-methoxyphenyl)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one (PubChem CID 118495306) has the molecular formula C29H32N2O7 and a molecular weight of 520.58 g/mol. Its IUPAC name is (Z)-1-(3-amino-4-methoxyphenyl)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-(3-amino-4-methoxyphenyl)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
• PubChem CID: 118495306
• Molecular Formula: C29H32N2O7
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.22
• IUPAC Name: (Z)-1-(3-amino-4-methoxyphenyl)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
• SMILES: COc1ccc(C(=O)/C=C\Nc2c(/C=C\c3cc(OC)c(OC)c(OC)c3)ccc(OC)c2OC)cc1N
• InChI: InChI=1S/C29H32N2O7/c1-33-23-11-10-20(17-21(23)30)22(32)13-14-31-27-19(9-12-24(34-2)29(27)38-6)8-7-18-15-25(35-3)28(37-5)26(16-18)36-4/h7-17,31H,30H2,1-6H3/b8-7-,14-13-
• InChIKey: XIFCFRJPJYPYNO-WRKWTSPFSA-N
• XLogP: 5.30
• TPSA: 110.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 (Z)-1-(3-amino-4-methoxyphenyl)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one?

The IUPAC name of (Z)-1-(3-amino-4-methoxyphenyl)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one (CID 118495306) is (Z)-1-(3-amino-4-methoxyphenyl)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one.

What is the SMILES notation for (Z)-1-(3-amino-4-methoxyphenyl)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one?

The canonical SMILES for (Z)-1-(3-amino-4-methoxyphenyl)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one is COc1ccc(C(=O)/C=C\Nc2c(/C=C\c3cc(OC)c(OC)c(OC)c3)ccc(OC)c2OC)cc1N.

What is the InChIKey of (Z)-1-(3-amino-4-methoxyphenyl)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one?

The InChIKey is XIFCFRJPJYPYNO-WRKWTSPFSA-N. The full InChI is InChI=1S/C29H32N2O7/c1-33-23-11-10-20(17-21(23)30)22(32)13-14-31-27-19(9-12-24(34-2)29(27)38-6)8-7-18-15-25(35-3)28(37-5)26(16-18)36-4/h7-17,31H,30H2,1-6H3/b8-7-,14-13-.

What are the key properties of (Z)-1-(3-amino-4-methoxyphenyl)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one?

(Z)-1-(3-amino-4-methoxyphenyl)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one has a molecular weight of 520.58 g/mol, XLogP of 5.30, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-(3-amino-4-methoxyphenyl)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one is sourced from PubChem (CID 118495306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).