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

C33H37NO9 — CID 124891299

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

(3R)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 124891299) has the molecular formula C33H37NO9 and a molecular weight of 591.66 g/mol. Its IUPAC name is (3R)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

• Compound Name: (3R)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
• PubChem CID: 124891299
• Molecular Formula: C33H37NO9
• Molecular Weight: 591.66 g/mol
• Exact Mass: 591.25
• IUPAC Name: (3R)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
• SMILES: CCOc1ccc(CCNC(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)c2c(O)c3ccccc3oc2=O)cc1OCC
• InChI: InChI=1S/C33H37NO9/c1-6-41-25-13-12-20(16-26(25)42-7-2)14-15-34-29(35)19-23(21-17-27(38-3)32(40-5)28(18-21)39-4)30-31(36)22-10-8-9-11-24(22)43-33(30)37/h8-13,16-18,23,36H,6-7,14-15,19H2,1-5H3,(H,34,35)/t23-/m1/s1
• InChIKey: OALFPNFMTQTJMR-HSZRJFAPSA-N
• XLogP: 5.20
• TPSA: 125.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.66
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide (CID 124891299) is (3R)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide.

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

The canonical SMILES for (3R)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide is CCOc1ccc(CCNC(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)c2c(O)c3ccccc3oc2=O)cc1OCC.

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

The InChIKey is OALFPNFMTQTJMR-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H37NO9/c1-6-41-25-13-12-20(16-26(25)42-7-2)14-15-34-29(35)19-23(21-17-27(38-3)32(40-5)28(18-21)39-4)30-31(36)22-10-8-9-11-24(22)43-33(30)37/h8-13,16-18,23,36H,6-7,14-15,19H2,1-5H3,(H,34,35)/t23-/m1/s1.

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

(3R)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 591.66 g/mol, XLogP of 5.20, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 124891299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).