(E)-3-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C29H30O9 — CID 155806632

About (E)-3-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-3-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 155806632) has the molecular formula C29H30O9 and a molecular weight of 522.55 g/mol. Its IUPAC name is (E)-3-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• PubChem CID: 155806632
• Molecular Formula: C29H30O9
• Molecular Weight: 522.55 g/mol
• Exact Mass: 522.19
• IUPAC Name: (E)-3-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• SMILES: COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1/C=C/C(=O)c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C29H30O9/c1-32-22-11-9-18(27(31)20-15-25(35-4)29(38-7)26(16-20)36-5)12-17(22)8-10-21(30)19-13-23(33-2)28(37-6)24(14-19)34-3/h8-16H,1-7H3/b10-8+
• InChIKey: DMHBWIHTQRKMPZ-CSKARUKUSA-N
• XLogP: 4.87
• TPSA: 98.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.55
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 155806632) is (E)-3-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1/C=C/C(=O)c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of (E)-3-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

The InChIKey is DMHBWIHTQRKMPZ-CSKARUKUSA-N. The full InChI is InChI=1S/C29H30O9/c1-32-22-11-9-18(27(31)20-15-25(35-4)29(38-7)26(16-20)36-5)12-17(22)8-10-21(30)19-13-23(33-2)28(37-6)24(14-19)34-3/h8-16H,1-7H3/b10-8+.

What are the key properties of (E)-3-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

(E)-3-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 522.55 g/mol, XLogP of 4.87, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 155806632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).