(3R)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide

C30H31NO8 — CID 124890876

About (3R)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide

(3R)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 124890876) has the molecular formula C30H31NO8 and a molecular weight of 533.58 g/mol. Its IUPAC name is (3R)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

• Compound Name: (3R)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
• PubChem CID: 124890876
• Molecular Formula: C30H31NO8
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.20
• IUPAC Name: (3R)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
• SMILES: COc1ccc(CCNC(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)c2c(O)c3ccccc3oc2=O)cc1
• InChI: InChI=1S/C30H31NO8/c1-35-20-11-9-18(10-12-20)13-14-31-26(32)17-22(19-15-24(36-2)29(38-4)25(16-19)37-3)27-28(33)21-7-5-6-8-23(21)39-30(27)34/h5-12,15-16,22,33H,13-14,17H2,1-4H3,(H,31,32)/t22-/m1/s1
• InChIKey: WPVBNYKIOFDVCV-JOCHJYFZSA-N
• XLogP: 4.41
• TPSA: 116.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide?

The IUPAC name of (3R)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide (CID 124890876) is (3R)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide.

What is the SMILES notation for (3R)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide?

The canonical SMILES for (3R)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide is COc1ccc(CCNC(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)c2c(O)c3ccccc3oc2=O)cc1.

What is the InChIKey of (3R)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide?

The InChIKey is WPVBNYKIOFDVCV-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H31NO8/c1-35-20-11-9-18(10-12-20)13-14-31-26(32)17-22(19-15-24(36-2)29(38-4)25(16-19)37-3)27-28(33)21-7-5-6-8-23(21)39-30(27)34/h5-12,15-16,22,33H,13-14,17H2,1-4H3,(H,31,32)/t22-/m1/s1.

What are the key properties of (3R)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide?

(3R)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 533.58 g/mol, XLogP of 4.41, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 124890876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).