N-(3-chloro-4-methylphenyl)-3,4-dihydro-1H-isochromene-1-carboxamide

C17H16ClNO2 — CID 2967997

IUPACN-(3-chloro-4-methylphenyl)-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESCc1ccc(NC(=O)C2OCCc3ccccc32)cc1Cl
InChIInChI=1S/C17H16ClNO2/c1-11-6-7-13(10-15(11)18)19-17(20)16-14-5-3-2-4-12(14)8-9-21-16/h2-7,10,16H,8-9H2,1H3,(H,19,20)
InChIKeyZCMITQBQFYJVRF-UHFFFAOYSA-N
MW301.77 g/mol
LogP3.90
Rot. Bonds2

About N-(3-chloro-4-methylphenyl)-3,4-dihydro-1H-isochromene-1-carboxamide

N-(3-chloro-4-methylphenyl)-3,4-dihydro-1H-isochromene-1-carboxamide (PubChem CID 2967997) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-3,4-dihydro-1H-isochromene-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-3,4-dihydro-1H-isochromene-1-carboxamide
PubChem CID2967997
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC NameN-(3-chloro-4-methylphenyl)-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESCc1ccc(NC(=O)C2OCCc3ccccc32)cc1Cl
InChIInChI=1S/C17H16ClNO2/c1-11-6-7-13(10-15(11)18)19-17(20)16-14-5-3-2-4-12(14)8-9-21-16/h2-7,10,16H,8-9H2,1H3,(H,19,20)
InChIKeyZCMITQBQFYJVRF-UHFFFAOYSA-N
XLogP3.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-3,4-dihydro-1H-isochromene-1-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-3,4-dihydro-1H-isochromene-1-carboxamide (CID 2967997) is N-(3-chloro-4-methylphenyl)-3,4-dihydro-1H-isochromene-1-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-3,4-dihydro-1H-isochromene-1-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-3,4-dihydro-1H-isochromene-1-carboxamide is Cc1ccc(NC(=O)C2OCCc3ccccc32)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-3,4-dihydro-1H-isochromene-1-carboxamide?
The InChIKey is ZCMITQBQFYJVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c1-11-6-7-13(10-15(11)18)19-17(20)16-14-5-3-2-4-12(14)8-9-21-16/h2-7,10,16H,8-9H2,1H3,(H,19,20).
What are the key properties of N-(3-chloro-4-methylphenyl)-3,4-dihydro-1H-isochromene-1-carboxamide?
N-(3-chloro-4-methylphenyl)-3,4-dihydro-1H-isochromene-1-carboxamide has a molecular weight of 301.77 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-3,4-dihydro-1H-isochromene-1-carboxamide is sourced from PubChem (CID 2967997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).