4-[[1-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoic acid

C18H15Cl2NO4 — CID 10045310

IUPAC4-[[1-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoic acid
SMILESO=C(O)c1ccc(OCC2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2)cc1
InChIInChI=1S/C18H15Cl2NO4/c19-15-6-3-13(8-16(15)20)21-9-11(7-17(21)22)10-25-14-4-1-12(2-5-14)18(23)24/h1-6,8,11H,7,9-10H2,(H,23,24)
InChIKeyJXDXGNUQLBPYPT-UHFFFAOYSA-N
MW380.23 g/mol
LogP4.12
Rot. Bonds5

About 4-[[1-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoic acid

4-[[1-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoic acid (PubChem CID 10045310) has the molecular formula C18H15Cl2NO4 and a molecular weight of 380.23 g/mol. Its IUPAC name is 4-[[1-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[1-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoic acid
PubChem CID10045310
Molecular FormulaC18H15Cl2NO4
Molecular Weight380.23 g/mol
Exact Mass379.04
IUPAC Name4-[[1-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoic acid
SMILESO=C(O)c1ccc(OCC2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2)cc1
InChIInChI=1S/C18H15Cl2NO4/c19-15-6-3-13(8-16(15)20)21-9-11(7-17(21)22)10-25-14-4-1-12(2-5-14)18(23)24/h1-6,8,11H,7,9-10H2,(H,23,24)
InChIKeyJXDXGNUQLBPYPT-UHFFFAOYSA-N
XLogP4.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.23
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[1-[4-[(1-hydroxycyclohexyl)methoxy]phenyl]-5-oxopyrrolidin-3-yl]methoxy]benzoic acid
CID 22115984
4-[[1-[4-(2-imidazol-1-ylethoxy)phenyl]-5-oxopyrrolidin-3-yl]methoxy]benzoic acid
CID 22115905
4-(chloromethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one
CID 168508820
6-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]naphthalene-2-carboxylic acid
CID 168661200
methyl 4-[[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate
CID 10407483
methyl 4-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate
CID 11724977
4-(azidomethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one
CID 168657747
methyl 4-[[(3S)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate
CID 139643143
methyl 4-[[1-[4-(2,2-dimethylpropanoylamino)phenyl]-5-oxopyrrolidin-3-yl]methoxy]benzoate
CID 19879283
[1-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677009
4-[[1-(4-chlorophenyl)piperidin-3-yl]methoxy]benzoic acid
CID 11725139
4-chloro-3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168682408

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[1-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoic acid (CID 10045310) is 4-[[1-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[1-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[1-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoic acid is O=C(O)c1ccc(OCC2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2)cc1.
What is the InChIKey of 4-[[1-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoic acid?
The InChIKey is JXDXGNUQLBPYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2NO4/c19-15-6-3-13(8-16(15)20)21-9-11(7-17(21)22)10-25-14-4-1-12(2-5-14)18(23)24/h1-6,8,11H,7,9-10H2,(H,23,24).
What are the key properties of 4-[[1-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoic acid?
4-[[1-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoic acid has a molecular weight of 380.23 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoic acid is sourced from PubChem (CID 10045310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).