(3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)propanamide

C29H26FNO8 — CID 124891028

About (3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)propanamide

(3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)propanamide (PubChem CID 124891028) has the molecular formula C29H26FNO8 and a molecular weight of 535.52 g/mol. Its IUPAC name is (3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)propanamide.

Molecular Properties

• Compound Name: (3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)propanamide
• PubChem CID: 124891028
• Molecular Formula: C29H26FNO8
• Molecular Weight: 535.52 g/mol
• Exact Mass: 535.16
• IUPAC Name: (3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)propanamide
• SMILES: COc1cc([C@@H](CC(=O)NCCc2ccc(F)cc2)c2c(O)c3ccccc3oc2=O)c(OC)c2c1OCO2
• InChI: InChI=1S/C29H26FNO8/c1-35-22-13-20(26(36-2)28-27(22)37-15-38-28)19(14-23(32)31-12-11-16-7-9-17(30)10-8-16)24-25(33)18-5-3-4-6-21(18)39-29(24)34/h3-10,13,19,33H,11-12,14-15H2,1-2H3,(H,31,32)/t19-/m1/s1
• InChIKey: GZXSGOJDQOYPEQ-LJQANCHMSA-N
• XLogP: 4.26
• TPSA: 116.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.52
LogP ≤ 5	4.26
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-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)propanamide?

The IUPAC name of (3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)propanamide (CID 124891028) is (3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)propanamide.

What is the SMILES notation for (3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)propanamide?

The canonical SMILES for (3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)propanamide is COc1cc([C@@H](CC(=O)NCCc2ccc(F)cc2)c2c(O)c3ccccc3oc2=O)c(OC)c2c1OCO2.

What is the InChIKey of (3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)propanamide?

The InChIKey is GZXSGOJDQOYPEQ-LJQANCHMSA-N. The full InChI is InChI=1S/C29H26FNO8/c1-35-22-13-20(26(36-2)28-27(22)37-15-38-28)19(14-23(32)31-12-11-16-7-9-17(30)10-8-16)24-25(33)18-5-3-4-6-21(18)39-29(24)34/h3-10,13,19,33H,11-12,14-15H2,1-2H3,(H,31,32)/t19-/m1/s1.

What are the key properties of (3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)propanamide?

(3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)propanamide has a molecular weight of 535.52 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)propanamide is sourced from PubChem (CID 124891028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).