methyl 2-[3-(prop-2-enoylamino)benzoyl]-1,3-dihydroisoindole-4-carboxylate

C20H18N2O4 — CID 166420450

IUPACmethyl 2-[3-(prop-2-enoylamino)benzoyl]-1,3-dihydroisoindole-4-carboxylate
SMILESC=CC(=O)Nc1cccc(C(=O)N2Cc3cccc(C(=O)OC)c3C2)c1
InChIInChI=1S/C20H18N2O4/c1-3-18(23)21-15-8-4-6-13(10-15)19(24)22-11-14-7-5-9-16(17(14)12-22)20(25)26-2/h3-10H,1,11-12H2,2H3,(H,21,23)
InChIKeyCKVTZAPHYQNKOC-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.75
Rot. Bonds4

About methyl 2-[3-(prop-2-enoylamino)benzoyl]-1,3-dihydroisoindole-4-carboxylate

methyl 2-[3-(prop-2-enoylamino)benzoyl]-1,3-dihydroisoindole-4-carboxylate (PubChem CID 166420450) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is methyl 2-[3-(prop-2-enoylamino)benzoyl]-1,3-dihydroisoindole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(prop-2-enoylamino)benzoyl]-1,3-dihydroisoindole-4-carboxylate
PubChem CID166420450
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Namemethyl 2-[3-(prop-2-enoylamino)benzoyl]-1,3-dihydroisoindole-4-carboxylate
SMILESC=CC(=O)Nc1cccc(C(=O)N2Cc3cccc(C(=O)OC)c3C2)c1
InChIInChI=1S/C20H18N2O4/c1-3-18(23)21-15-8-4-6-13(10-15)19(24)22-11-14-7-5-9-16(17(14)12-22)20(25)26-2/h3-10H,1,11-12H2,2H3,(H,21,23)
InChIKeyCKVTZAPHYQNKOC-UHFFFAOYSA-N
XLogP2.75
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.75
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-[3-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166412079
N-[3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
CID 166407190
N-[3-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)phenyl]prop-2-enamide
CID 166407384
N-[3-[4-[(4-chloro-2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166412269
N-[3-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166408784
N-[3-(2-oxospiro[1,4-dihydroquinoline-3,4'-piperidine]-1'-carbonyl)phenyl]prop-2-enamide
CID 166410535
N-[3-(2,2-dimethyl-3-oxo-1-oxa-4,9-diazaspiro[4.5]decane-9-carbonyl)phenyl]prop-2-enamide
CID 166410813
N-(3-methoxyphenyl)prop-2-enamide
CID 4069606
N-[3-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]prop-2-enamide
CID 166412248
N-[3-[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 166407336
N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-(prop-2-enoylamino)benzamide
CID 166412042
methyl 3-(pyrrolidine-1-carbonylamino)benzoate
CID 39732853

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(prop-2-enoylamino)benzoyl]-1,3-dihydroisoindole-4-carboxylate?
The IUPAC name of methyl 2-[3-(prop-2-enoylamino)benzoyl]-1,3-dihydroisoindole-4-carboxylate (CID 166420450) is methyl 2-[3-(prop-2-enoylamino)benzoyl]-1,3-dihydroisoindole-4-carboxylate.
What is the SMILES notation for methyl 2-[3-(prop-2-enoylamino)benzoyl]-1,3-dihydroisoindole-4-carboxylate?
The canonical SMILES for methyl 2-[3-(prop-2-enoylamino)benzoyl]-1,3-dihydroisoindole-4-carboxylate is C=CC(=O)Nc1cccc(C(=O)N2Cc3cccc(C(=O)OC)c3C2)c1.
What is the InChIKey of methyl 2-[3-(prop-2-enoylamino)benzoyl]-1,3-dihydroisoindole-4-carboxylate?
The InChIKey is CKVTZAPHYQNKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-3-18(23)21-15-8-4-6-13(10-15)19(24)22-11-14-7-5-9-16(17(14)12-22)20(25)26-2/h3-10H,1,11-12H2,2H3,(H,21,23).
What are the key properties of methyl 2-[3-(prop-2-enoylamino)benzoyl]-1,3-dihydroisoindole-4-carboxylate?
methyl 2-[3-(prop-2-enoylamino)benzoyl]-1,3-dihydroisoindole-4-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(prop-2-enoylamino)benzoyl]-1,3-dihydroisoindole-4-carboxylate is sourced from PubChem (CID 166420450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).