3-[[2-chloro-6-methoxy-4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]methyl]benzamide

C27H26ClNO7 — CID 155779691

About 3-[[2-chloro-6-methoxy-4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]methyl]benzamide

3-[[2-chloro-6-methoxy-4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]methyl]benzamide (PubChem CID 155779691) has the molecular formula C27H26ClNO7 and a molecular weight of 511.96 g/mol. Its IUPAC name is 3-[[2-chloro-6-methoxy-4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]methyl]benzamide.

Molecular Properties

• Compound Name: 3-[[2-chloro-6-methoxy-4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]methyl]benzamide
• PubChem CID: 155779691
• Molecular Formula: C27H26ClNO7
• Molecular Weight: 511.96 g/mol
• Exact Mass: 511.14
• IUPAC Name: 3-[[2-chloro-6-methoxy-4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]methyl]benzamide
• SMILES: COc1cc(C=CC(=O)c2cc(OC)c(OC)c(OC)c2)cc(Cl)c1OCc1cccc(C(N)=O)c1
• InChI: InChI=1S/C27H26ClNO7/c1-32-22-12-16(8-9-21(30)19-13-23(33-2)26(35-4)24(14-19)34-3)11-20(28)25(22)36-15-17-6-5-7-18(10-17)27(29)31/h5-14H,15H2,1-4H3,(H2,29,31)
• InChIKey: VQOUBYHCXWYGQS-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 106.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.96
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-6-methoxy-4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]methyl]benzamide?

The IUPAC name of 3-[[2-chloro-6-methoxy-4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]methyl]benzamide (CID 155779691) is 3-[[2-chloro-6-methoxy-4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]methyl]benzamide.

What is the SMILES notation for 3-[[2-chloro-6-methoxy-4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]methyl]benzamide?

The canonical SMILES for 3-[[2-chloro-6-methoxy-4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]methyl]benzamide is COc1cc(C=CC(=O)c2cc(OC)c(OC)c(OC)c2)cc(Cl)c1OCc1cccc(C(N)=O)c1.

What is the InChIKey of 3-[[2-chloro-6-methoxy-4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]methyl]benzamide?

The InChIKey is VQOUBYHCXWYGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO7/c1-32-22-12-16(8-9-21(30)19-13-23(33-2)26(35-4)24(14-19)34-3)11-20(28)25(22)36-15-17-6-5-7-18(10-17)27(29)31/h5-14H,15H2,1-4H3,(H2,29,31).

What are the key properties of 3-[[2-chloro-6-methoxy-4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]methyl]benzamide?

3-[[2-chloro-6-methoxy-4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]methyl]benzamide has a molecular weight of 511.96 g/mol, XLogP of 4.95, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-chloro-6-methoxy-4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]methyl]benzamide is sourced from PubChem (CID 155779691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).