methyl 6-methoxy-2-(4-methylphenyl)-3-oxo-1H-isoindole-1-carboxylate

C18H17NO4 — CID 619977

IUPACmethyl 6-methoxy-2-(4-methylphenyl)-3-oxo-1H-isoindole-1-carboxylate
SMILESCOC(=O)C1c2cc(OC)ccc2C(=O)N1c1ccc(C)cc1
InChIInChI=1S/C18H17NO4/c1-11-4-6-12(7-5-11)19-16(18(21)23-3)15-10-13(22-2)8-9-14(15)17(19)20/h4-10,16H,1-3H3
InChIKeyITQPROYSBSVYNY-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.88
Rot. Bonds3

About methyl 6-methoxy-2-(4-methylphenyl)-3-oxo-1H-isoindole-1-carboxylate

methyl 6-methoxy-2-(4-methylphenyl)-3-oxo-1H-isoindole-1-carboxylate (PubChem CID 619977) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl 6-methoxy-2-(4-methylphenyl)-3-oxo-1H-isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-methoxy-2-(4-methylphenyl)-3-oxo-1H-isoindole-1-carboxylate
PubChem CID619977
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Namemethyl 6-methoxy-2-(4-methylphenyl)-3-oxo-1H-isoindole-1-carboxylate
SMILESCOC(=O)C1c2cc(OC)ccc2C(=O)N1c1ccc(C)cc1
InChIInChI=1S/C18H17NO4/c1-11-4-6-12(7-5-11)19-16(18(21)23-3)15-10-13(22-2)8-9-14(15)17(19)20/h4-10,16H,1-3H3
InChIKeyITQPROYSBSVYNY-UHFFFAOYSA-N
XLogP2.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-2-(4-methoxyphenyl)-3H-isoindol-1-one
CID 3688143
(2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 7408970
2-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindole-1-carboxamide
CID 166071197
(3S,4R)-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 8003279
2-(4-methylphenyl)-3-oxo-1H-isoindole-1-carboxamide
CID 11644682
2-[4-(1-hydroxy-5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione
CID 139378672
(3S)-2-tert-butyl-3-hydroxy-5-methoxy-3H-isoindol-1-one
CID 97041575
2-tert-butyl-3-hydroxy-5-methoxy-3H-isoindol-1-one
CID 70699956
2-(2,4-dimethoxyphenyl)-4-(4-methylanilino)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 6618167
3-(2,5-dihydroxybenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one
CID 21178174
2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 118560901
3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 2868511

Frequently Asked Questions

What is the IUPAC name of methyl 6-methoxy-2-(4-methylphenyl)-3-oxo-1H-isoindole-1-carboxylate?
The IUPAC name of methyl 6-methoxy-2-(4-methylphenyl)-3-oxo-1H-isoindole-1-carboxylate (CID 619977) is methyl 6-methoxy-2-(4-methylphenyl)-3-oxo-1H-isoindole-1-carboxylate.
What is the SMILES notation for methyl 6-methoxy-2-(4-methylphenyl)-3-oxo-1H-isoindole-1-carboxylate?
The canonical SMILES for methyl 6-methoxy-2-(4-methylphenyl)-3-oxo-1H-isoindole-1-carboxylate is COC(=O)C1c2cc(OC)ccc2C(=O)N1c1ccc(C)cc1.
What is the InChIKey of methyl 6-methoxy-2-(4-methylphenyl)-3-oxo-1H-isoindole-1-carboxylate?
The InChIKey is ITQPROYSBSVYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-11-4-6-12(7-5-11)19-16(18(21)23-3)15-10-13(22-2)8-9-14(15)17(19)20/h4-10,16H,1-3H3.
What are the key properties of methyl 6-methoxy-2-(4-methylphenyl)-3-oxo-1H-isoindole-1-carboxylate?
methyl 6-methoxy-2-(4-methylphenyl)-3-oxo-1H-isoindole-1-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methoxy-2-(4-methylphenyl)-3-oxo-1H-isoindole-1-carboxylate is sourced from PubChem (CID 619977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).