N-[(3,4-dichlorophenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide

C27H21Cl2NO7 — CID 91973523

About N-[(3,4-dichlorophenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide

N-[(3,4-dichlorophenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide (PubChem CID 91973523) has the molecular formula C27H21Cl2NO7 and a molecular weight of 542.37 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide.

Molecular Properties

• Compound Name: N-[(3,4-dichlorophenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide
• PubChem CID: 91973523
• Molecular Formula: C27H21Cl2NO7
• Molecular Weight: 542.37 g/mol
• Exact Mass: 541.07
• IUPAC Name: N-[(3,4-dichlorophenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide
• SMILES: COc1cc(C(CC(=O)NCc2ccc(Cl)c(Cl)c2)c2c(O)c3ccccc3oc2=O)cc2c1OCO2
• InChI: InChI=1S/C27H21Cl2NO7/c1-34-21-9-15(10-22-26(21)36-13-35-22)17(11-23(31)30-12-14-6-7-18(28)19(29)8-14)24-25(32)16-4-2-3-5-20(16)37-27(24)33/h2-10,17,32H,11-13H2,1H3,(H,30,31)
• InChIKey: MMJQVXNGXYKEGQ-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 107.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.37
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide?

The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide (CID 91973523) is N-[(3,4-dichlorophenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide.

What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide?

The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide is COc1cc(C(CC(=O)NCc2ccc(Cl)c(Cl)c2)c2c(O)c3ccccc3oc2=O)cc2c1OCO2.

What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide?

The InChIKey is MMJQVXNGXYKEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2NO7/c1-34-21-9-15(10-22-26(21)36-13-35-22)17(11-23(31)30-12-14-6-7-18(28)19(29)8-14)24-25(32)16-4-2-3-5-20(16)37-27(24)33/h2-10,17,32H,11-13H2,1H3,(H,30,31).

What are the key properties of N-[(3,4-dichlorophenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide?

N-[(3,4-dichlorophenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide has a molecular weight of 542.37 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-dichlorophenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide is sourced from PubChem (CID 91973523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).