(2-chloro-5-methylphenyl) 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate

C19H18ClNO3 — CID 37003096

IUPAC(2-chloro-5-methylphenyl) 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESCc1ccc(Cl)c(OC(=O)c2cccc(CN3CCCC3=O)c2)c1
InChIInChI=1S/C19H18ClNO3/c1-13-7-8-16(20)17(10-13)24-19(23)15-5-2-4-14(11-15)12-21-9-3-6-18(21)22/h2,4-5,7-8,10-11H,3,6,9,12H2,1H3
InChIKeyHFCWLPLZMFJMMI-UHFFFAOYSA-N
MW343.81 g/mol
LogP3.99
Rot. Bonds4

About (2-chloro-5-methylphenyl) 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate

(2-chloro-5-methylphenyl) 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate (PubChem CID 37003096) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is (2-chloro-5-methylphenyl) 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name(2-chloro-5-methylphenyl) 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate
PubChem CID37003096
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Name(2-chloro-5-methylphenyl) 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESCc1ccc(Cl)c(OC(=O)c2cccc(CN3CCCC3=O)c2)c1
InChIInChI=1S/C19H18ClNO3/c1-13-7-8-16(20)17(10-13)24-19(23)15-5-2-4-14(11-15)12-21-9-3-6-18(21)22/h2,4-5,7-8,10-11H,3,6,9,12H2,1H3
InChIKeyHFCWLPLZMFJMMI-UHFFFAOYSA-N
XLogP3.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 9264414
1-[[4-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 32759097
N-(2-chlorophenyl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 9032159
N-(2,3-dichlorophenyl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 51219042
1-[[3-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 9210040
1-[[3-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 9183493
1-[(3-methylphenyl)methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 38387385
1-[(3-ethylphenyl)methyl]piperidin-2-one
CID 70929088
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 46584276
(4-aminoquinazolin-2-yl)methyl 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 27927046
(1-morpholin-4-yl-1-oxopropan-2-yl) 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 55426814
1-(4-methylphenyl)-3-[3-[(2-oxopiperidin-1-yl)methyl]phenyl]urea
CID 49470702

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methylphenyl) 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of (2-chloro-5-methylphenyl) 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate (CID 37003096) is (2-chloro-5-methylphenyl) 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for (2-chloro-5-methylphenyl) 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for (2-chloro-5-methylphenyl) 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate is Cc1ccc(Cl)c(OC(=O)c2cccc(CN3CCCC3=O)c2)c1.
What is the InChIKey of (2-chloro-5-methylphenyl) 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The InChIKey is HFCWLPLZMFJMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO3/c1-13-7-8-16(20)17(10-13)24-19(23)15-5-2-4-14(11-15)12-21-9-3-6-18(21)22/h2,4-5,7-8,10-11H,3,6,9,12H2,1H3.
What are the key properties of (2-chloro-5-methylphenyl) 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
(2-chloro-5-methylphenyl) 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate has a molecular weight of 343.81 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methylphenyl) 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 37003096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).