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

C28H30N2O7 — CID 118500949

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

(Z)-1-(3-amino-4-methoxyphenyl)-3-[2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one (PubChem CID 118500949) has the molecular formula C28H30N2O7 and a molecular weight of 506.56 g/mol. Its IUPAC name is (Z)-1-(3-amino-4-methoxyphenyl)-3-[2-hydroxy-3-methoxy-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-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
• PubChem CID: 118500949
• Molecular Formula: C28H30N2O7
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.21
• IUPAC Name: (Z)-1-(3-amino-4-methoxyphenyl)-3-[2-hydroxy-3-methoxy-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)c2O)cc1N
• InChI: InChI=1S/C28H30N2O7/c1-33-22-10-9-19(16-20(22)29)21(31)12-13-30-26-18(8-11-23(34-2)27(26)32)7-6-17-14-24(35-3)28(37-5)25(15-17)36-4/h6-16,30,32H,29H2,1-5H3/b7-6-,13-12-
• InChIKey: FVWHNOZPEOSNPJ-ASZCUJMBSA-N
• XLogP: 5.00
• TPSA: 121.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-hydroxy-3-methoxy-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-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one (CID 118500949) is (Z)-1-(3-amino-4-methoxyphenyl)-3-[2-hydroxy-3-methoxy-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-hydroxy-3-methoxy-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-hydroxy-3-methoxy-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)c2O)cc1N.

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

The InChIKey is FVWHNOZPEOSNPJ-ASZCUJMBSA-N. The full InChI is InChI=1S/C28H30N2O7/c1-33-22-10-9-19(16-20(22)29)21(31)12-13-30-26-18(8-11-23(34-2)27(26)32)7-6-17-14-24(35-3)28(37-5)25(15-17)36-4/h6-16,30,32H,29H2,1-5H3/b7-6-,13-12-.

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

(Z)-1-(3-amino-4-methoxyphenyl)-3-[2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one has a molecular weight of 506.56 g/mol, XLogP of 5.00, 11 rotatable bonds, 3 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-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one is sourced from PubChem (CID 118500949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).