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

C27H27NO6 — CID 140697991

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

(Z)-1-(3-hydroxy-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one (PubChem CID 140697991) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is (Z)-1-(3-hydroxy-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-(3-hydroxy-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
• PubChem CID: 140697991
• Molecular Formula: C27H27NO6
• Molecular Weight: 461.51 g/mol
• Exact Mass: 461.18
• IUPAC Name: (Z)-1-(3-hydroxy-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
• SMILES: COc1ccc(C(=O)/C=C\Nc2cccc(C=Cc3cc(OC)c(OC)c(OC)c3)c2)cc1O
• InChI: InChI=1S/C27H27NO6/c1-31-24-11-10-20(17-23(24)30)22(29)12-13-28-21-7-5-6-18(14-21)8-9-19-15-25(32-2)27(34-4)26(16-19)33-3/h5-17,28,30H,1-4H3/b9-8?,13-12-
• InChIKey: YCOXWJVFZSHFQE-RIWRDTRSSA-N
• XLogP: 5.41
• TPSA: 86.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.51
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

The IUPAC name of (Z)-1-(3-hydroxy-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one (CID 140697991) is (Z)-1-(3-hydroxy-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one.

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

The canonical SMILES for (Z)-1-(3-hydroxy-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one is COc1ccc(C(=O)/C=C\Nc2cccc(C=Cc3cc(OC)c(OC)c(OC)c3)c2)cc1O.

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

The InChIKey is YCOXWJVFZSHFQE-RIWRDTRSSA-N. The full InChI is InChI=1S/C27H27NO6/c1-31-24-11-10-20(17-23(24)30)22(29)12-13-28-21-7-5-6-18(14-21)8-9-19-15-25(32-2)27(34-4)26(16-19)33-3/h5-17,28,30H,1-4H3/b9-8?,13-12-.

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

(Z)-1-(3-hydroxy-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one has a molecular weight of 461.51 g/mol, XLogP of 5.41, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-(3-hydroxy-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one is sourced from PubChem (CID 140697991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).