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

C29H29NO8 — CID 124891255

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

(3R)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 124891255) has the molecular formula C29H29NO8 and a molecular weight of 519.55 g/mol. Its IUPAC name is (3R)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

• Compound Name: (3R)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
• PubChem CID: 124891255
• Molecular Formula: C29H29NO8
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.19
• IUPAC Name: (3R)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
• SMILES: COc1cc([C@@H](CC(=O)NCCc2ccc(O)cc2)c2c(O)c3ccccc3oc2=O)cc(OC)c1OC
• InChI: InChI=1S/C29H29NO8/c1-35-23-14-18(15-24(36-2)28(23)37-3)21(16-25(32)30-13-12-17-8-10-19(31)11-9-17)26-27(33)20-6-4-5-7-22(20)38-29(26)34/h4-11,14-15,21,31,33H,12-13,16H2,1-3H3,(H,30,32)/t21-/m1/s1
• InChIKey: MORQQCPVFQLBKA-OAQYLSRUSA-N
• XLogP: 4.11
• TPSA: 127.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
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-hydroxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide?

The IUPAC name of (3R)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide (CID 124891255) is (3R)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide.

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

The canonical SMILES for (3R)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide is COc1cc([C@@H](CC(=O)NCCc2ccc(O)cc2)c2c(O)c3ccccc3oc2=O)cc(OC)c1OC.

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

The InChIKey is MORQQCPVFQLBKA-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H29NO8/c1-35-23-14-18(15-24(36-2)28(23)37-3)21(16-25(32)30-13-12-17-8-10-19(31)11-9-17)26-27(33)20-6-4-5-7-22(20)38-29(26)34/h4-11,14-15,21,31,33H,12-13,16H2,1-3H3,(H,30,32)/t21-/m1/s1.

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

(3R)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 519.55 g/mol, XLogP of 4.11, 10 rotatable bonds, 3 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-hydroxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 124891255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).