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

C20H18ClFN2O4 — CID 172613778

IUPACN-[2-(3-chloro-2-fluoro-6-hydroxy-4-methoxybenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1cccc2c1CN(C(=O)c1c(O)cc(OC)c(Cl)c1F)C2
InChIInChI=1S/C20H18ClFN2O4/c1-4-16(26)23(2)13-7-5-6-11-9-24(10-12(11)13)20(27)17-14(25)8-15(28-3)18(21)19(17)22/h4-8,25H,1,9-10H2,2-3H3
InChIKeyPVUQDTVAMOEMFQ-UHFFFAOYSA-N
MW404.83 g/mol
LogP3.50
Rot. Bonds4

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

N-[2-(3-chloro-2-fluoro-6-hydroxy-4-methoxybenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylprop-2-enamide (PubChem CID 172613778) has the molecular formula C20H18ClFN2O4 and a molecular weight of 404.83 g/mol. Its IUPAC name is N-[2-(3-chloro-2-fluoro-6-hydroxy-4-methoxybenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[2-(3-chloro-2-fluoro-6-hydroxy-4-methoxybenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylprop-2-enamide
PubChem CID172613778
Molecular FormulaC20H18ClFN2O4
Molecular Weight404.83 g/mol
Exact Mass404.09
IUPAC NameN-[2-(3-chloro-2-fluoro-6-hydroxy-4-methoxybenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1cccc2c1CN(C(=O)c1c(O)cc(OC)c(Cl)c1F)C2
InChIInChI=1S/C20H18ClFN2O4/c1-4-16(26)23(2)13-7-5-6-11-9-24(10-12(11)13)20(27)17-14(25)8-15(28-3)18(21)19(17)22/h4-8,25H,1,9-10H2,2-3H3
InChIKeyPVUQDTVAMOEMFQ-UHFFFAOYSA-N
XLogP3.50
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 53.50
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-6-hydroxy-4-methoxy-2-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylprop-2-enamide
CID 172614098
(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-(5-chloro-2-hydroxy-4-methoxybenzoyl)-1,3-dihydroisoindol-4-yl]methyl]prop-2-enamide
CID 172613941
(E)-N-[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 172613884
1-(4-methoxy-1,3-dihydroisoindol-2-yl)ethanone
CID 20754713
N-benzyl-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]prop-2-enamide
CID 172613814
(3-chloro-4,6-dihydroxy-2-methylphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone
CID 172613755
tert-butyl 5-chloro-4-[methyl(prop-2-enoyl)amino]-1,3-dihydroisoindole-2-carboxylate
CID 172613918
(E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-methoxyethyl)but-2-enamide
CID 172614091
[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trihydroxyphenyl)methanone
CID 108544510
(4-chloro-1,3-dihydroisoindol-2-yl)-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]methanone
CID 171676144
(2-chloro-4,6-dihydroperoxyphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone
CID 172614136

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-2-fluoro-6-hydroxy-4-methoxybenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylprop-2-enamide?
The IUPAC name of N-[2-(3-chloro-2-fluoro-6-hydroxy-4-methoxybenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylprop-2-enamide (CID 172613778) is N-[2-(3-chloro-2-fluoro-6-hydroxy-4-methoxybenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[2-(3-chloro-2-fluoro-6-hydroxy-4-methoxybenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylprop-2-enamide?
The canonical SMILES for N-[2-(3-chloro-2-fluoro-6-hydroxy-4-methoxybenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylprop-2-enamide is C=CC(=O)N(C)c1cccc2c1CN(C(=O)c1c(O)cc(OC)c(Cl)c1F)C2.
What is the InChIKey of N-[2-(3-chloro-2-fluoro-6-hydroxy-4-methoxybenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylprop-2-enamide?
The InChIKey is PVUQDTVAMOEMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O4/c1-4-16(26)23(2)13-7-5-6-11-9-24(10-12(11)13)20(27)17-14(25)8-15(28-3)18(21)19(17)22/h4-8,25H,1,9-10H2,2-3H3.
What are the key properties of N-[2-(3-chloro-2-fluoro-6-hydroxy-4-methoxybenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylprop-2-enamide?
N-[2-(3-chloro-2-fluoro-6-hydroxy-4-methoxybenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylprop-2-enamide has a molecular weight of 404.83 g/mol, XLogP of 3.50, 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-2-fluoro-6-hydroxy-4-methoxybenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 172613778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).