(3-methylphenyl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate

C19H17NO4 — CID 7204428

IUPAC(3-methylphenyl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCc1cccc(COC(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1
InChIInChI=1S/C19H17NO4/c1-13-3-2-4-14(11-13)12-24-19(23)15-5-7-16(8-6-15)20-17(21)9-10-18(20)22/h2-8,11H,9-10,12H2,1H3
InChIKeyRKWMXFVQBRUFRE-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.01
Rot. Bonds4

About (3-methylphenyl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate

(3-methylphenyl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 7204428) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is (3-methylphenyl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name(3-methylphenyl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID7204428
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name(3-methylphenyl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCc1cccc(COC(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1
InChIInChI=1S/C19H17NO4/c1-13-3-2-4-14(11-13)12-24-19(23)15-5-7-16(8-6-15)20-17(21)9-10-18(20)22/h2-8,11H,9-10,12H2,1H3
InChIKeyRKWMXFVQBRUFRE-UHFFFAOYSA-N
XLogP3.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204319
(4-chlorophenyl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204282
(3-bromophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55307116
(3-methylphenyl)methyl 3-hydroxybenzoate
CID 44587285
(2-methoxyphenyl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204277
[2-(3-ethylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204046
2-methylpropyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 50888168
(2-ethoxyphenyl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204414
(3-methylphenyl)methyl 4-(1-methyltetrazol-5-yl)benzoate
CID 23541004
(5-chloro-2-methoxyphenyl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8731766
(4-methylphenyl) 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 815039
(3-chlorophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275062

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of (3-methylphenyl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 7204428) is (3-methylphenyl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for (3-methylphenyl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for (3-methylphenyl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate is Cc1cccc(COC(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1.
What is the InChIKey of (3-methylphenyl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is RKWMXFVQBRUFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-13-3-2-4-14(11-13)12-24-19(23)15-5-7-16(8-6-15)20-17(21)9-10-18(20)22/h2-8,11H,9-10,12H2,1H3.
What are the key properties of (3-methylphenyl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
(3-methylphenyl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 323.35 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 7204428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).