8-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-oxochromene-3-carboxamide

C18H13Cl2NO3 — CID 100794958

IUPAC8-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-oxochromene-3-carboxamide
SMILESC[C@H](NC(=O)c1cc2cccc(Cl)c2oc1=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H13Cl2NO3/c1-10(11-5-7-13(19)8-6-11)21-17(22)14-9-12-3-2-4-15(20)16(12)24-18(14)23/h2-10H,1H3,(H,21,22)/t10-/m0/s1
InChIKeyZBCFRPUXVXDYPH-JTQLQIEISA-N
MW362.21 g/mol
LogP4.59
Rot. Bonds3

About 8-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-oxochromene-3-carboxamide

8-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-oxochromene-3-carboxamide (PubChem CID 100794958) has the molecular formula C18H13Cl2NO3 and a molecular weight of 362.21 g/mol. Its IUPAC name is 8-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name8-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-oxochromene-3-carboxamide
PubChem CID100794958
Molecular FormulaC18H13Cl2NO3
Molecular Weight362.21 g/mol
Exact Mass361.03
IUPAC Name8-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-oxochromene-3-carboxamide
SMILESC[C@H](NC(=O)c1cc2cccc(Cl)c2oc1=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H13Cl2NO3/c1-10(11-5-7-13(19)8-6-11)21-17(22)14-9-12-3-2-4-15(20)16(12)24-18(14)23/h2-10H,1H3,(H,21,22)/t10-/m0/s1
InChIKeyZBCFRPUXVXDYPH-JTQLQIEISA-N
XLogP4.59
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]-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

Related Compounds

8-chloro-2-oxo-N-[(2R)-pentan-2-yl]chromene-3-carboxamide
CID 100794915
8-chloro-2-oxo-N-[(2S)-pentan-2-yl]chromene-3-carboxamide
CID 100794917
N-[(1S)-1-(4-methoxyphenyl)ethyl]-8-methyl-2-oxochromene-3-carboxamide
CID 100794315
2-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]benzamide
CID 8751519
2-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]benzamide
CID 8751520
N-[(1S)-1-(4-chlorophenyl)ethyl]-7-methoxy-2-oxochromene-3-carboxamide
CID 100795278
6,8-dichloro-N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-oxochromene-3-carboxamide
CID 4914709
8-chloro-2-oxo-N-(2,4,6-trimethylphenyl)chromene-3-carboxamide
CID 100794927
N-[1-(4-hydroxyphenyl)ethyl]-2-oxochromene-3-carboxamide
CID 4917419
8-chloro-N-(2-methylsulfanylphenyl)-2-oxochromene-3-carboxamide
CID 100794922
ethyl (2R)-2-[(8-chloro-2-oxochromene-3-carbonyl)amino]-5-(ethylamino)-5-oxopentanoate
CID 118281955
8-chloro-N-(2,4-difluorophenyl)-2-oxochromene-3-carboxamide
CID 100794805

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-oxochromene-3-carboxamide?
The IUPAC name of 8-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-oxochromene-3-carboxamide (CID 100794958) is 8-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for 8-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for 8-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-oxochromene-3-carboxamide is C[C@H](NC(=O)c1cc2cccc(Cl)c2oc1=O)c1ccc(Cl)cc1.
What is the InChIKey of 8-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-oxochromene-3-carboxamide?
The InChIKey is ZBCFRPUXVXDYPH-JTQLQIEISA-N. The full InChI is InChI=1S/C18H13Cl2NO3/c1-10(11-5-7-13(19)8-6-11)21-17(22)14-9-12-3-2-4-15(20)16(12)24-18(14)23/h2-10H,1H3,(H,21,22)/t10-/m0/s1.
What are the key properties of 8-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-oxochromene-3-carboxamide?
8-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-oxochromene-3-carboxamide has a molecular weight of 362.21 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 100794958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).