(3S)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide

C25H21ClN2O4 — CID 41037562

IUPAC(3S)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
SMILESCN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O
InChIInChI=1S/C25H21ClN2O4/c1-28(15-23(29)27-20-10-8-19(26)9-11-20)24(30)17-7-12-21-18(13-17)14-22(32-25(21)31)16-5-3-2-4-6-16/h2-13,22H,14-15H2,1H3,(H,27,29)/t22-/m0/s1
InChIKeyDXYHYWWBSRQHGX-QFIPXVFZSA-N
MW448.91 g/mol
LogP4.50
Rot. Bonds5

About (3S)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide

(3S)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide (PubChem CID 41037562) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is (3S)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
PubChem CID41037562
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC Name(3S)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
SMILESCN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O
InChIInChI=1S/C25H21ClN2O4/c1-28(15-23(29)27-20-10-8-19(26)9-11-20)24(30)17-7-12-21-18(13-17)14-22(32-25(21)31)16-5-3-2-4-6-16/h2-13,22H,14-15H2,1H3,(H,27,29)/t22-/m0/s1
InChIKeyDXYHYWWBSRQHGX-QFIPXVFZSA-N
XLogP4.50
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide with MolForge

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Related Compounds

(3S)-N-(4-chlorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 7274281
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 78819682
(3S)-N,N-diethyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 34837968
(2-anilino-2-oxoethyl) 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate
CID 43027155
N-(4-fluorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 4913378
3-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 17015467
ethyl 4-[[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]amino]benzoate
CID 7150460
N-(2-anilino-2-oxoethyl)-N-methyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 86979366
3-(4-chlorophenyl)-N-(3-fluorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 17015460
N-[3-(methylcarbamoyl)phenyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 18208642
(3R)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 97004856
N-(4-fluorophenyl)-4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]piperazine-1-carboxamide
CID 37443338

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The IUPAC name of (3S)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide (CID 41037562) is (3S)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide.
What is the SMILES notation for (3S)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The canonical SMILES for (3S)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide is CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O.
What is the InChIKey of (3S)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The InChIKey is DXYHYWWBSRQHGX-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-28(15-23(29)27-20-10-8-19(26)9-11-20)24(30)17-7-12-21-18(13-17)14-22(32-25(21)31)16-5-3-2-4-6-16/h2-13,22H,14-15H2,1H3,(H,27,29)/t22-/m0/s1.
What are the key properties of (3S)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
(3S)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide has a molecular weight of 448.91 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 41037562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).