3-[2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylpropan-1-one

C27H29NO6 — CID 163812447

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

3-[2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylpropan-1-one (PubChem CID 163812447) has the molecular formula C27H29NO6 and a molecular weight of 463.53 g/mol. Its IUPAC name is 3-[2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylpropan-1-one.

Molecular Properties

• Compound Name: 3-[2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylpropan-1-one
• PubChem CID: 163812447
• Molecular Formula: C27H29NO6
• Molecular Weight: 463.53 g/mol
• Exact Mass: 463.20
• IUPAC Name: 3-[2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylpropan-1-one
• SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c(NCCC(=O)c2ccccc2)c1O
• InChI: InChI=1S/C27H29NO6/c1-31-22-13-12-20(11-10-18-16-23(32-2)27(34-4)24(17-18)33-3)25(26(22)30)28-15-14-21(29)19-8-6-5-7-9-19/h5-13,16-17,28,30H,14-15H2,1-4H3/b11-10-
• InChIKey: NOLOHMNMPNBSMR-KHPPLWFESA-N
• XLogP: 5.28
• TPSA: 86.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.53
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylpropan-1-one?

The IUPAC name of 3-[2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylpropan-1-one (CID 163812447) is 3-[2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylpropan-1-one.

What is the SMILES notation for 3-[2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylpropan-1-one?

The canonical SMILES for 3-[2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylpropan-1-one is COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c(NCCC(=O)c2ccccc2)c1O.

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

The InChIKey is NOLOHMNMPNBSMR-KHPPLWFESA-N. The full InChI is InChI=1S/C27H29NO6/c1-31-22-13-12-20(11-10-18-16-23(32-2)27(34-4)24(17-18)33-3)25(26(22)30)28-15-14-21(29)19-8-6-5-7-9-19/h5-13,16-17,28,30H,14-15H2,1-4H3/b11-10-.

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

3-[2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylpropan-1-one has a molecular weight of 463.53 g/mol, XLogP of 5.28, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylpropan-1-one is sourced from PubChem (CID 163812447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).