N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylprop-2-enamide

C21H21ClN2O4 — CID 172614098

IUPACN-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1cccc2c1CN(C(=O)c1c(O)cc(OC)c(Cl)c1C)C2
InChIInChI=1S/C21H21ClN2O4/c1-5-18(26)23(3)15-8-6-7-13-10-24(11-14(13)15)21(27)19-12(2)20(22)17(28-4)9-16(19)25/h5-9,25H,1,10-11H2,2-4H3
InChIKeyHSIPEAQSXIDUOE-UHFFFAOYSA-N
MW400.86 g/mol
LogP3.67
Rot. Bonds4

About N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylprop-2-enamide

N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylprop-2-enamide (PubChem CID 172614098) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylprop-2-enamide
PubChem CID172614098
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC NameN-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1cccc2c1CN(C(=O)c1c(O)cc(OC)c(Cl)c1C)C2
InChIInChI=1S/C21H21ClN2O4/c1-5-18(26)23(3)15-8-6-7-13-10-24(11-14(13)15)21(27)19-12(2)20(22)17(28-4)9-16(19)25/h5-9,25H,1,10-11H2,2-4H3
InChIKeyHSIPEAQSXIDUOE-UHFFFAOYSA-N
XLogP3.67
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-chloro-2-fluoro-6-hydroxy-4-methoxybenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylprop-2-enamide
CID 172613778
(3-chloro-4,6-dihydroxy-2-methylphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone
CID 172613755
N-[[2-(5-chloro-2-hydroxy-4-methoxybenzoyl)-1,3-dihydroisoindol-4-yl]methyl]prop-2-enamide
CID 172613941
(E)-4-(dimethylamino)-N-[2-(4-fluoro-2-hydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylbut-2-enamide
CID 172614171
N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-6-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinolin-7-yl]-N-methylbut-2-ynamide
CID 172614086
N-benzyl-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]prop-2-enamide
CID 172613814
(E)-N-[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 172613884
(E)-N-[2-(3-tert-butyl-4-hydroxybenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 172614199
1-(4-methoxy-1,3-dihydroisoindol-2-yl)ethanone
CID 20754713
(E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-methoxyethyl)but-2-enamide
CID 172614091
tert-butyl 5-chloro-4-[methyl(prop-2-enoyl)amino]-1,3-dihydroisoindole-2-carboxylate
CID 172613918
(E)-4-(dimethylamino)-N-[2-(2-ethoxy-4,6-dihydroxy-3-methylbenzoyl)-1,3-dihydroisoindol-4-yl]but-2-enamide
CID 168899341

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylprop-2-enamide?
The IUPAC name of N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylprop-2-enamide (CID 172614098) is N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylprop-2-enamide?
The canonical SMILES for N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylprop-2-enamide is C=CC(=O)N(C)c1cccc2c1CN(C(=O)c1c(O)cc(OC)c(Cl)c1C)C2.
What is the InChIKey of N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylprop-2-enamide?
The InChIKey is HSIPEAQSXIDUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-5-18(26)23(3)15-8-6-7-13-10-24(11-14(13)15)21(27)19-12(2)20(22)17(28-4)9-16(19)25/h5-9,25H,1,10-11H2,2-4H3.
What are the key properties of N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylprop-2-enamide?
N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylprop-2-enamide has a molecular weight of 400.86 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 172614098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).