(3S)-N-(2,5-dichlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide

C16H11Cl2NO3 — CID 941228

IUPAC(3S)-N-(2,5-dichlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@H](C(=O)Nc2cc(Cl)ccc2Cl)Cc2ccccc21
InChIInChI=1S/C16H11Cl2NO3/c17-10-5-6-12(18)13(8-10)19-15(20)14-7-9-3-1-2-4-11(9)16(21)22-14/h1-6,8,14H,7H2,(H,19,20)/t14-/m0/s1
InChIKeyWPKFSVFNYUSEKE-AWEZNQCLSA-N
MW336.17 g/mol
LogP3.71
Rot. Bonds2

About (3S)-N-(2,5-dichlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide

(3S)-N-(2,5-dichlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 941228) has the molecular formula C16H11Cl2NO3 and a molecular weight of 336.17 g/mol. Its IUPAC name is (3S)-N-(2,5-dichlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2,5-dichlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID941228
Molecular FormulaC16H11Cl2NO3
Molecular Weight336.17 g/mol
Exact Mass335.01
IUPAC Name(3S)-N-(2,5-dichlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@H](C(=O)Nc2cc(Cl)ccc2Cl)Cc2ccccc21
InChIInChI=1S/C16H11Cl2NO3/c17-10-5-6-12(18)13(8-10)19-15(20)14-7-9-3-1-2-4-11(9)16(21)22-14/h1-6,8,14H,7H2,(H,19,20)/t14-/m0/s1
InChIKeyWPKFSVFNYUSEKE-AWEZNQCLSA-N
XLogP3.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-(4-chloro-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 8569610
N-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 3921971
N-(2-fluorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4901890
(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
CID 2146542
2-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoic acid
CID 2146567
6-chloro-N-(2-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4901397
(3S)-N-(2-methoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 753364
1-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
CID 5111630
N-(2-tert-butylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 43024444
(3R)-1-oxo-N-(2-piperidin-1-ylphenyl)-3,4-dihydroisochromene-3-carboxamide
CID 25409056
(3S)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 30823270
N-(4-bromophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 5111632

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,5-dichlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3S)-N-(2,5-dichlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 941228) is (3S)-N-(2,5-dichlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3S)-N-(2,5-dichlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3S)-N-(2,5-dichlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is O=C1O[C@H](C(=O)Nc2cc(Cl)ccc2Cl)Cc2ccccc21.
What is the InChIKey of (3S)-N-(2,5-dichlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is WPKFSVFNYUSEKE-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H11Cl2NO3/c17-10-5-6-12(18)13(8-10)19-15(20)14-7-9-3-1-2-4-11(9)16(21)22-14/h1-6,8,14H,7H2,(H,19,20)/t14-/m0/s1.
What are the key properties of (3S)-N-(2,5-dichlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
(3S)-N-(2,5-dichlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 336.17 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,5-dichlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 941228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).