2-[7-chloro-6-[(dimethylamino)methyl]-2-oxo-4-phenylchromen-3-yl]-N-(2,6-dimethoxyphenyl)acetamide

C28H27ClN2O5 — CID 22267209

About 2-[7-chloro-6-[(dimethylamino)methyl]-2-oxo-4-phenylchromen-3-yl]-N-(2,6-dimethoxyphenyl)acetamide

2-[7-chloro-6-[(dimethylamino)methyl]-2-oxo-4-phenylchromen-3-yl]-N-(2,6-dimethoxyphenyl)acetamide (PubChem CID 22267209) has the molecular formula C28H27ClN2O5 and a molecular weight of 506.99 g/mol. Its IUPAC name is 2-[7-chloro-6-[(dimethylamino)methyl]-2-oxo-4-phenylchromen-3-yl]-N-(2,6-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[7-chloro-6-[(dimethylamino)methyl]-2-oxo-4-phenylchromen-3-yl]-N-(2,6-dimethoxyphenyl)acetamide
• PubChem CID: 22267209
• Molecular Formula: C28H27ClN2O5
• Molecular Weight: 506.99 g/mol
• Exact Mass: 506.16
• IUPAC Name: 2-[7-chloro-6-[(dimethylamino)methyl]-2-oxo-4-phenylchromen-3-yl]-N-(2,6-dimethoxyphenyl)acetamide
• SMILES: COc1cccc(OC)c1NC(=O)Cc1c(-c2ccccc2)c2cc(CN(C)C)c(Cl)cc2oc1=O
• InChI: InChI=1S/C28H27ClN2O5/c1-31(2)16-18-13-19-24(15-21(18)29)36-28(33)20(26(19)17-9-6-5-7-10-17)14-25(32)30-27-22(34-3)11-8-12-23(27)35-4/h5-13,15H,14,16H2,1-4H3,(H,30,32)
• InChIKey: PDVLHYUHDSAJSL-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 81.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.99
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-6-[(dimethylamino)methyl]-2-oxo-4-phenylchromen-3-yl]-N-(2,6-dimethoxyphenyl)acetamide?

The IUPAC name of 2-[7-chloro-6-[(dimethylamino)methyl]-2-oxo-4-phenylchromen-3-yl]-N-(2,6-dimethoxyphenyl)acetamide (CID 22267209) is 2-[7-chloro-6-[(dimethylamino)methyl]-2-oxo-4-phenylchromen-3-yl]-N-(2,6-dimethoxyphenyl)acetamide.

What is the SMILES notation for 2-[7-chloro-6-[(dimethylamino)methyl]-2-oxo-4-phenylchromen-3-yl]-N-(2,6-dimethoxyphenyl)acetamide?

The canonical SMILES for 2-[7-chloro-6-[(dimethylamino)methyl]-2-oxo-4-phenylchromen-3-yl]-N-(2,6-dimethoxyphenyl)acetamide is COc1cccc(OC)c1NC(=O)Cc1c(-c2ccccc2)c2cc(CN(C)C)c(Cl)cc2oc1=O.

What is the InChIKey of 2-[7-chloro-6-[(dimethylamino)methyl]-2-oxo-4-phenylchromen-3-yl]-N-(2,6-dimethoxyphenyl)acetamide?

The InChIKey is PDVLHYUHDSAJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O5/c1-31(2)16-18-13-19-24(15-21(18)29)36-28(33)20(26(19)17-9-6-5-7-10-17)14-25(32)30-27-22(34-3)11-8-12-23(27)35-4/h5-13,15H,14,16H2,1-4H3,(H,30,32).

What are the key properties of 2-[7-chloro-6-[(dimethylamino)methyl]-2-oxo-4-phenylchromen-3-yl]-N-(2,6-dimethoxyphenyl)acetamide?

2-[7-chloro-6-[(dimethylamino)methyl]-2-oxo-4-phenylchromen-3-yl]-N-(2,6-dimethoxyphenyl)acetamide has a molecular weight of 506.99 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-chloro-6-[(dimethylamino)methyl]-2-oxo-4-phenylchromen-3-yl]-N-(2,6-dimethoxyphenyl)acetamide is sourced from PubChem (CID 22267209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).