(2S)-N-(2-methoxy-5-methylphenyl)-2-[2-methyl-4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxy-2-phenylacetamide

C38H31NO6 — CID 2410882

About (2S)-N-(2-methoxy-5-methylphenyl)-2-[2-methyl-4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxy-2-phenylacetamide

(2S)-N-(2-methoxy-5-methylphenyl)-2-[2-methyl-4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxy-2-phenylacetamide (PubChem CID 2410882) has the molecular formula C38H31NO6 and a molecular weight of 597.67 g/mol. Its IUPAC name is (2S)-N-(2-methoxy-5-methylphenyl)-2-[2-methyl-4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxy-2-phenylacetamide.

Molecular Properties

• Compound Name: (2S)-N-(2-methoxy-5-methylphenyl)-2-[2-methyl-4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxy-2-phenylacetamide
• PubChem CID: 2410882
• Molecular Formula: C38H31NO6
• Molecular Weight: 597.67 g/mol
• Exact Mass: 597.22
• IUPAC Name: (2S)-N-(2-methoxy-5-methylphenyl)-2-[2-methyl-4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxy-2-phenylacetamide
• SMILES: COc1ccc(C)cc1NC(=O)[C@@H](Oc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)c(C)oc2c1)c1ccccc1
• InChI: InChI=1S/C38H31NO6/c1-24-14-21-33(42-3)32(22-24)39-38(41)37(28-12-8-5-9-13-28)45-30-19-20-31-34(23-30)43-25(2)36(35(31)40)44-29-17-15-27(16-18-29)26-10-6-4-7-11-26/h4-23,37H,1-3H3,(H,39,41)/t37-/m0/s1
• InChIKey: WBVCJWZNYWGYFE-QNGWXLTQSA-N
• XLogP: 8.64
• TPSA: 87.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.67
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methoxy-5-methylphenyl)-2-[2-methyl-4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxy-2-phenylacetamide?

The IUPAC name of (2S)-N-(2-methoxy-5-methylphenyl)-2-[2-methyl-4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxy-2-phenylacetamide (CID 2410882) is (2S)-N-(2-methoxy-5-methylphenyl)-2-[2-methyl-4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxy-2-phenylacetamide.

What is the SMILES notation for (2S)-N-(2-methoxy-5-methylphenyl)-2-[2-methyl-4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxy-2-phenylacetamide?

The canonical SMILES for (2S)-N-(2-methoxy-5-methylphenyl)-2-[2-methyl-4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxy-2-phenylacetamide is COc1ccc(C)cc1NC(=O)[C@@H](Oc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)c(C)oc2c1)c1ccccc1.

What is the InChIKey of (2S)-N-(2-methoxy-5-methylphenyl)-2-[2-methyl-4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxy-2-phenylacetamide?

The InChIKey is WBVCJWZNYWGYFE-QNGWXLTQSA-N. The full InChI is InChI=1S/C38H31NO6/c1-24-14-21-33(42-3)32(22-24)39-38(41)37(28-12-8-5-9-13-28)45-30-19-20-31-34(23-30)43-25(2)36(35(31)40)44-29-17-15-27(16-18-29)26-10-6-4-7-11-26/h4-23,37H,1-3H3,(H,39,41)/t37-/m0/s1.

What are the key properties of (2S)-N-(2-methoxy-5-methylphenyl)-2-[2-methyl-4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxy-2-phenylacetamide?

(2S)-N-(2-methoxy-5-methylphenyl)-2-[2-methyl-4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxy-2-phenylacetamide has a molecular weight of 597.67 g/mol, XLogP of 8.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(2-methoxy-5-methylphenyl)-2-[2-methyl-4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxy-2-phenylacetamide is sourced from PubChem (CID 2410882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).