N-[(1S)-1-(4-chlorophenyl)ethyl]-7-methoxy-2-oxochromene-3-carboxamide

C19H16ClNO4 — CID 100795278

IUPACN-[(1S)-1-(4-chlorophenyl)ethyl]-7-methoxy-2-oxochromene-3-carboxamide
SMILESCOc1ccc2cc(C(=O)N[C@@H](C)c3ccc(Cl)cc3)c(=O)oc2c1
InChIInChI=1S/C19H16ClNO4/c1-11(12-3-6-14(20)7-4-12)21-18(22)16-9-13-5-8-15(24-2)10-17(13)25-19(16)23/h3-11H,1-2H3,(H,21,22)/t11-/m0/s1
InChIKeyNVEURMXFTRKGMO-NSHDSACASA-N
MW357.79 g/mol
LogP3.95
Rot. Bonds4

About N-[(1S)-1-(4-chlorophenyl)ethyl]-7-methoxy-2-oxochromene-3-carboxamide

N-[(1S)-1-(4-chlorophenyl)ethyl]-7-methoxy-2-oxochromene-3-carboxamide (PubChem CID 100795278) has the molecular formula C19H16ClNO4 and a molecular weight of 357.79 g/mol. Its IUPAC name is N-[(1S)-1-(4-chlorophenyl)ethyl]-7-methoxy-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-chlorophenyl)ethyl]-7-methoxy-2-oxochromene-3-carboxamide
PubChem CID100795278
Molecular FormulaC19H16ClNO4
Molecular Weight357.79 g/mol
Exact Mass357.08
IUPAC NameN-[(1S)-1-(4-chlorophenyl)ethyl]-7-methoxy-2-oxochromene-3-carboxamide
SMILESCOc1ccc2cc(C(=O)N[C@@H](C)c3ccc(Cl)cc3)c(=O)oc2c1
InChIInChI=1S/C19H16ClNO4/c1-11(12-3-6-14(20)7-4-12)21-18(22)16-9-13-5-8-15(24-2)10-17(13)25-19(16)23/h3-11H,1-2H3,(H,21,22)/t11-/m0/s1
InChIKeyNVEURMXFTRKGMO-NSHDSACASA-N
XLogP3.95
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(4-fluorophenyl)ethyl]-7-methoxy-2-oxochromene-3-carboxamide
CID 100795284
2-[(7-methoxy-2-oxochromene-3-carbonyl)amino]propanedioic acid
CID 20823648
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186881
N-[(1S)-1-(4-methoxyphenyl)ethyl]-8-methyl-2-oxochromene-3-carboxamide
CID 100794315
2-amino-N-[1-(4-chlorophenyl)ethyl]-5-methoxybenzamide
CID 61118306
5-chloro-2-hydroxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
CID 155540745
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] acetate
CID 19185609
8-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-oxochromene-3-carboxamide
CID 100794958
7-methoxy-N-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide
CID 5262259
N-[1-(4-hydroxyphenyl)ethyl]-2-oxochromene-3-carboxamide
CID 4917419
N-(2-benzoyl-4-chlorophenyl)-7-methoxy-2-oxochromene-3-carboxamide
CID 100795259
N-(3-chloro-2-methylphenyl)-7-methoxy-2-oxochromene-3-carboxamide
CID 5262140

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-7-methoxy-2-oxochromene-3-carboxamide?
The IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-7-methoxy-2-oxochromene-3-carboxamide (CID 100795278) is N-[(1S)-1-(4-chlorophenyl)ethyl]-7-methoxy-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-chlorophenyl)ethyl]-7-methoxy-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-chlorophenyl)ethyl]-7-methoxy-2-oxochromene-3-carboxamide is COc1ccc2cc(C(=O)N[C@@H](C)c3ccc(Cl)cc3)c(=O)oc2c1.
What is the InChIKey of N-[(1S)-1-(4-chlorophenyl)ethyl]-7-methoxy-2-oxochromene-3-carboxamide?
The InChIKey is NVEURMXFTRKGMO-NSHDSACASA-N. The full InChI is InChI=1S/C19H16ClNO4/c1-11(12-3-6-14(20)7-4-12)21-18(22)16-9-13-5-8-15(24-2)10-17(13)25-19(16)23/h3-11H,1-2H3,(H,21,22)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(4-chlorophenyl)ethyl]-7-methoxy-2-oxochromene-3-carboxamide?
N-[(1S)-1-(4-chlorophenyl)ethyl]-7-methoxy-2-oxochromene-3-carboxamide has a molecular weight of 357.79 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chlorophenyl)ethyl]-7-methoxy-2-oxochromene-3-carboxamide is sourced from PubChem (CID 100795278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).