N-benzyl-6,8-dichloro-2-oxochromene-3-carboxamide

C17H11Cl2NO3 — CID 973173

IUPACN-benzyl-6,8-dichloro-2-oxochromene-3-carboxamide
SMILESO=C(NCc1ccccc1)c1cc2cc(Cl)cc(Cl)c2oc1=O
InChIInChI=1S/C17H11Cl2NO3/c18-12-6-11-7-13(17(22)23-15(11)14(19)8-12)16(21)20-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,20,21)
InChIKeyRZDRDZUWAQVMHI-UHFFFAOYSA-N
MW348.19 g/mol
LogP4.03
Rot. Bonds3

About N-benzyl-6,8-dichloro-2-oxochromene-3-carboxamide

N-benzyl-6,8-dichloro-2-oxochromene-3-carboxamide (PubChem CID 973173) has the molecular formula C17H11Cl2NO3 and a molecular weight of 348.19 g/mol. Its IUPAC name is N-benzyl-6,8-dichloro-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-6,8-dichloro-2-oxochromene-3-carboxamide
PubChem CID973173
Molecular FormulaC17H11Cl2NO3
Molecular Weight348.19 g/mol
Exact Mass347.01
IUPAC NameN-benzyl-6,8-dichloro-2-oxochromene-3-carboxamide
SMILESO=C(NCc1ccccc1)c1cc2cc(Cl)cc(Cl)c2oc1=O
InChIInChI=1S/C17H11Cl2NO3/c18-12-6-11-7-13(17(22)23-15(11)14(19)8-12)16(21)20-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,20,21)
InChIKeyRZDRDZUWAQVMHI-UHFFFAOYSA-N
XLogP4.03
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.19
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-benzyl-6,8-dichloro-2-oxochromene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6,8-dichloro-2-oxochromene-3-carboxamide?
The IUPAC name of N-benzyl-6,8-dichloro-2-oxochromene-3-carboxamide (CID 973173) is N-benzyl-6,8-dichloro-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-benzyl-6,8-dichloro-2-oxochromene-3-carboxamide?
The canonical SMILES for N-benzyl-6,8-dichloro-2-oxochromene-3-carboxamide is O=C(NCc1ccccc1)c1cc2cc(Cl)cc(Cl)c2oc1=O.
What is the InChIKey of N-benzyl-6,8-dichloro-2-oxochromene-3-carboxamide?
The InChIKey is RZDRDZUWAQVMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2NO3/c18-12-6-11-7-13(17(22)23-15(11)14(19)8-12)16(21)20-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,20,21).
What are the key properties of N-benzyl-6,8-dichloro-2-oxochromene-3-carboxamide?
N-benzyl-6,8-dichloro-2-oxochromene-3-carboxamide has a molecular weight of 348.19 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6,8-dichloro-2-oxochromene-3-carboxamide is sourced from PubChem (CID 973173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).