N-[(4-chlorophenyl)methyl]-1-oxoisochromene-3-carboxamide

C17H12ClNO3 — CID 4161793

IUPACN-[(4-chlorophenyl)methyl]-1-oxoisochromene-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cc2ccccc2c(=O)o1
InChIInChI=1S/C17H12ClNO3/c18-13-7-5-11(6-8-13)10-19-16(20)15-9-12-3-1-2-4-14(12)17(21)22-15/h1-9H,10H2,(H,19,20)
InChIKeyRVZFXBMTJXQFRB-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.38
Rot. Bonds3

About N-[(4-chlorophenyl)methyl]-1-oxoisochromene-3-carboxamide

N-[(4-chlorophenyl)methyl]-1-oxoisochromene-3-carboxamide (PubChem CID 4161793) has the molecular formula C17H12ClNO3 and a molecular weight of 313.74 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-oxoisochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-oxoisochromene-3-carboxamide
PubChem CID4161793
Molecular FormulaC17H12ClNO3
Molecular Weight313.74 g/mol
Exact Mass313.05
IUPAC NameN-[(4-chlorophenyl)methyl]-1-oxoisochromene-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cc2ccccc2c(=O)o1
InChIInChI=1S/C17H12ClNO3/c18-13-7-5-11(6-8-13)10-19-16(20)15-9-12-3-1-2-4-14(12)17(21)22-15/h1-9H,10H2,(H,19,20)
InChIKeyRVZFXBMTJXQFRB-UHFFFAOYSA-N
XLogP3.38
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(Cyclohexylmethylamino)-2-oxoethyl] 4-chlorobenzoate
CID 2352738
[1-(Cyclohexylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 4782886
N-benzyl-1-oxo-3,4-dihydro-1H-isochromene-3-carboxamide
CID 4875432
3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1H-isochromen-1-one
CID 3243372
N-[6-(4-chlorophenyl)-4-methyl-2-oxo-2H-pyran-3-yl]-4-methylbenzenecarboxamide
CID 1484457
[2-(4-Benzylpiperazin-1-yl)-2-oxoethyl] 4-chlorobenzoate
CID 2360821
(4-Chlorophenyl)methyl 2-[(4-phenylbenzoyl)amino]acetate
CID 2417389
2-(4-methylphenyl)-2-oxo-1-phenylethyl N-(4-chlorobenzoyl)glycinate
CID 2926382
N-benzyl-4-(4-methylphenyl)-1-oxo-1H-isochromene-3-carboxamide
CID 4062776
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 2357964
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2362118
N-[2-(4-chlorophenyl)ethyl]-4-(4-methylphenyl)-1-oxo-1H-isochromene-3-carboxamide
CID 15990705

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1-oxoisochromene-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-oxoisochromene-3-carboxamide (CID 4161793) is N-[(4-chlorophenyl)methyl]-1-oxoisochromene-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-oxoisochromene-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-oxoisochromene-3-carboxamide is O=C(NCc1ccc(Cl)cc1)c1cc2ccccc2c(=O)o1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-oxoisochromene-3-carboxamide?
The InChIKey is RVZFXBMTJXQFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO3/c18-13-7-5-11(6-8-13)10-19-16(20)15-9-12-3-1-2-4-14(12)17(21)22-15/h1-9H,10H2,(H,19,20).
What are the key properties of N-[(4-chlorophenyl)methyl]-1-oxoisochromene-3-carboxamide?
N-[(4-chlorophenyl)methyl]-1-oxoisochromene-3-carboxamide has a molecular weight of 313.74 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-oxoisochromene-3-carboxamide is sourced from PubChem (CID 4161793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).