N-[[2-(5-chloro-2-hydroxy-4-methoxybenzoyl)-1,3-dihydroisoindol-4-yl]methyl]prop-2-enamide

C20H19ClN2O4 — CID 172613941

IUPACN-[[2-(5-chloro-2-hydroxy-4-methoxybenzoyl)-1,3-dihydroisoindol-4-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cccc2c1CN(C(=O)c1cc(Cl)c(OC)cc1O)C2
InChIInChI=1S/C20H19ClN2O4/c1-3-19(25)22-9-12-5-4-6-13-10-23(11-15(12)13)20(26)14-7-16(21)18(27-2)8-17(14)24/h3-8,24H,1,9-11H2,2H3,(H,22,25)
InChIKeyMMVPMYMPBNZRTB-UHFFFAOYSA-N
MW386.84 g/mol
LogP3.01
Rot. Bonds5

About N-[[2-(5-chloro-2-hydroxy-4-methoxybenzoyl)-1,3-dihydroisoindol-4-yl]methyl]prop-2-enamide

N-[[2-(5-chloro-2-hydroxy-4-methoxybenzoyl)-1,3-dihydroisoindol-4-yl]methyl]prop-2-enamide (PubChem CID 172613941) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is N-[[2-(5-chloro-2-hydroxy-4-methoxybenzoyl)-1,3-dihydroisoindol-4-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[2-(5-chloro-2-hydroxy-4-methoxybenzoyl)-1,3-dihydroisoindol-4-yl]methyl]prop-2-enamide
PubChem CID172613941
Molecular FormulaC20H19ClN2O4
Molecular Weight386.84 g/mol
Exact Mass386.10
IUPAC NameN-[[2-(5-chloro-2-hydroxy-4-methoxybenzoyl)-1,3-dihydroisoindol-4-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cccc2c1CN(C(=O)c1cc(Cl)c(OC)cc1O)C2
InChIInChI=1S/C20H19ClN2O4/c1-3-19(25)22-9-12-5-4-6-13-10-23(11-15(12)13)20(26)14-7-16(21)18(27-2)8-17(14)24/h3-8,24H,1,9-11H2,2H3,(H,22,25)
InChIKeyMMVPMYMPBNZRTB-UHFFFAOYSA-N
XLogP3.01
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.01
H-Bond Donors ≤ 52
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
N-[[4-(5-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide
CID 166411176
methyl 2-[3-(prop-2-enoylamino)benzoyl]-1,3-dihydroisoindole-4-carboxylate
CID 166420450
N-[[2-(6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide
CID 166422155
N-[[4-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)diazenyl]phenyl]methyl]prop-2-enamide
CID 136646298
1-(4-methoxy-1,3-dihydroisoindol-2-yl)ethanone
CID 20754713
N-[[2-(8-oxo-1,3,4,7-tetrahydro-2,7-naphthyridine-2-carbonyl)phenyl]methyl]prop-2-enamide
CID 166422239
(5-chloro-2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 162345424
3-chloro-4-methoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 95970560
methyl 4-(5-chloro-2-hydroxy-4-methoxyphenyl)-4-hydroxyiminobutanoate
CID 137123653
N-(3-bromo-4-methoxyphenyl)-2-[(prop-2-enoylamino)methyl]benzamide
CID 167913002
(5-tert-butyl-2,4-dihydroxyphenyl)-[5-chloro-4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone
CID 172613799

Frequently Asked Questions

What is the IUPAC name of N-[[2-(5-chloro-2-hydroxy-4-methoxybenzoyl)-1,3-dihydroisoindol-4-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[2-(5-chloro-2-hydroxy-4-methoxybenzoyl)-1,3-dihydroisoindol-4-yl]methyl]prop-2-enamide (CID 172613941) is N-[[2-(5-chloro-2-hydroxy-4-methoxybenzoyl)-1,3-dihydroisoindol-4-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[2-(5-chloro-2-hydroxy-4-methoxybenzoyl)-1,3-dihydroisoindol-4-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[2-(5-chloro-2-hydroxy-4-methoxybenzoyl)-1,3-dihydroisoindol-4-yl]methyl]prop-2-enamide is C=CC(=O)NCc1cccc2c1CN(C(=O)c1cc(Cl)c(OC)cc1O)C2.
What is the InChIKey of N-[[2-(5-chloro-2-hydroxy-4-methoxybenzoyl)-1,3-dihydroisoindol-4-yl]methyl]prop-2-enamide?
The InChIKey is MMVPMYMPBNZRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c1-3-19(25)22-9-12-5-4-6-13-10-23(11-15(12)13)20(26)14-7-16(21)18(27-2)8-17(14)24/h3-8,24H,1,9-11H2,2H3,(H,22,25).
What are the key properties of N-[[2-(5-chloro-2-hydroxy-4-methoxybenzoyl)-1,3-dihydroisoindol-4-yl]methyl]prop-2-enamide?
N-[[2-(5-chloro-2-hydroxy-4-methoxybenzoyl)-1,3-dihydroisoindol-4-yl]methyl]prop-2-enamide has a molecular weight of 386.84 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(5-chloro-2-hydroxy-4-methoxybenzoyl)-1,3-dihydroisoindol-4-yl]methyl]prop-2-enamide is sourced from PubChem (CID 172613941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).