N-[4-[(3-chloro-4-methylphenyl)carbamoyl]phenyl]-3,4-dihydro-1H-isochromene-1-carboxamide

C24H21ClN2O3 — CID 45131247

IUPACN-[4-[(3-chloro-4-methylphenyl)carbamoyl]phenyl]-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(NC(=O)C3OCCc4ccccc43)cc2)cc1Cl
InChIInChI=1S/C24H21ClN2O3/c1-15-6-9-19(14-21(15)25)27-23(28)17-7-10-18(11-8-17)26-24(29)22-20-5-3-2-4-16(20)12-13-30-22/h2-11,14,22H,12-13H2,1H3,(H,26,29)(H,27,28)
InChIKeyGWKFGIQEWGTUKC-UHFFFAOYSA-N
MW420.90 g/mol
LogP5.15
Rot. Bonds4

About N-[4-[(3-chloro-4-methylphenyl)carbamoyl]phenyl]-3,4-dihydro-1H-isochromene-1-carboxamide

N-[4-[(3-chloro-4-methylphenyl)carbamoyl]phenyl]-3,4-dihydro-1H-isochromene-1-carboxamide (PubChem CID 45131247) has the molecular formula C24H21ClN2O3 and a molecular weight of 420.90 g/mol. Its IUPAC name is N-[4-[(3-chloro-4-methylphenyl)carbamoyl]phenyl]-3,4-dihydro-1H-isochromene-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(3-chloro-4-methylphenyl)carbamoyl]phenyl]-3,4-dihydro-1H-isochromene-1-carboxamide
PubChem CID45131247
Molecular FormulaC24H21ClN2O3
Molecular Weight420.90 g/mol
Exact Mass420.12
IUPAC NameN-[4-[(3-chloro-4-methylphenyl)carbamoyl]phenyl]-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(NC(=O)C3OCCc4ccccc43)cc2)cc1Cl
InChIInChI=1S/C24H21ClN2O3/c1-15-6-9-19(14-21(15)25)27-23(28)17-7-10-18(11-8-17)26-24(29)22-20-5-3-2-4-16(20)12-13-30-22/h2-11,14,22H,12-13H2,1H3,(H,26,29)(H,27,28)
InChIKeyGWKFGIQEWGTUKC-UHFFFAOYSA-N
XLogP5.15
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.90
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-phenyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 44718206
N-(3-chloro-4-methylphenyl)-4-methylbenzamide
CID 710602
3,4-dihydro-1H-isochromen-1-yl-(3,4-dimethylphenyl)methanone
CID 105093543
N-(5-bromo-6-chloro-3-pyridinyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 104624688
N-(3-chloro-4-methylphenyl)-4-phenoxybenzamide
CID 7900446
N-(3-chloro-4-methylphenyl)-2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 171691578
N-(3-chloro-4-methylphenyl)-3-(cyclopropanecarbonylamino)benzamide
CID 37032402
N-(3-chloro-4-methylphenyl)-4-(propanoylamino)benzamide
CID 2984948
N-(6-chloro-2-methyl-3-pyridinyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 107301314
3-chloro-N-(9H-fluoren-2-yl)-4-methylbenzamide
CID 806714
N-(3-chloro-4-methylphenyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43333029
4-N-(3-chloro-4-methylphenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide
CID 109050028

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-chloro-4-methylphenyl)carbamoyl]phenyl]-3,4-dihydro-1H-isochromene-1-carboxamide?
The IUPAC name of N-[4-[(3-chloro-4-methylphenyl)carbamoyl]phenyl]-3,4-dihydro-1H-isochromene-1-carboxamide (CID 45131247) is N-[4-[(3-chloro-4-methylphenyl)carbamoyl]phenyl]-3,4-dihydro-1H-isochromene-1-carboxamide.
What is the SMILES notation for N-[4-[(3-chloro-4-methylphenyl)carbamoyl]phenyl]-3,4-dihydro-1H-isochromene-1-carboxamide?
The canonical SMILES for N-[4-[(3-chloro-4-methylphenyl)carbamoyl]phenyl]-3,4-dihydro-1H-isochromene-1-carboxamide is Cc1ccc(NC(=O)c2ccc(NC(=O)C3OCCc4ccccc43)cc2)cc1Cl.
What is the InChIKey of N-[4-[(3-chloro-4-methylphenyl)carbamoyl]phenyl]-3,4-dihydro-1H-isochromene-1-carboxamide?
The InChIKey is GWKFGIQEWGTUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O3/c1-15-6-9-19(14-21(15)25)27-23(28)17-7-10-18(11-8-17)26-24(29)22-20-5-3-2-4-16(20)12-13-30-22/h2-11,14,22H,12-13H2,1H3,(H,26,29)(H,27,28).
What are the key properties of N-[4-[(3-chloro-4-methylphenyl)carbamoyl]phenyl]-3,4-dihydro-1H-isochromene-1-carboxamide?
N-[4-[(3-chloro-4-methylphenyl)carbamoyl]phenyl]-3,4-dihydro-1H-isochromene-1-carboxamide has a molecular weight of 420.90 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-chloro-4-methylphenyl)carbamoyl]phenyl]-3,4-dihydro-1H-isochromene-1-carboxamide is sourced from PubChem (CID 45131247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).