4-[3-[2-[4-(3-chlorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid

C24H28ClNO4 — CID 11339406

IUPAC4-[3-[2-[4-(3-chlorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid
SMILESO=C(O)c1ccc(CCCN2C(=O)CCC2CCC(O)Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C24H28ClNO4/c25-20-5-1-3-18(15-20)16-22(27)12-10-21-11-13-23(28)26(21)14-2-4-17-6-8-19(9-7-17)24(29)30/h1,3,5-9,15,21-22,27H,2,4,10-14,16H2,(H,29,30)
InChIKeyAPXHYSJSTXRVDF-UHFFFAOYSA-N
MW429.94 g/mol
LogP4.35
Rot. Bonds10

About 4-[3-[2-[4-(3-chlorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid

4-[3-[2-[4-(3-chlorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid (PubChem CID 11339406) has the molecular formula C24H28ClNO4 and a molecular weight of 429.94 g/mol. Its IUPAC name is 4-[3-[2-[4-(3-chlorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-[4-(3-chlorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid
PubChem CID11339406
Molecular FormulaC24H28ClNO4
Molecular Weight429.94 g/mol
Exact Mass429.17
IUPAC Name4-[3-[2-[4-(3-chlorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid
SMILESO=C(O)c1ccc(CCCN2C(=O)CCC2CCC(O)Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C24H28ClNO4/c25-20-5-1-3-18(15-20)16-22(27)12-10-21-11-13-23(28)26(21)14-2-4-17-6-8-19(9-7-17)24(29)30/h1,3,5-9,15,21-22,27H,2,4,10-14,16H2,(H,29,30)
InChIKeyAPXHYSJSTXRVDF-UHFFFAOYSA-N
XLogP4.35
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.94
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[4-(3-chlorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid?
The IUPAC name of 4-[3-[2-[4-(3-chlorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid (CID 11339406) is 4-[3-[2-[4-(3-chlorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid.
What is the SMILES notation for 4-[3-[2-[4-(3-chlorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid?
The canonical SMILES for 4-[3-[2-[4-(3-chlorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid is O=C(O)c1ccc(CCCN2C(=O)CCC2CCC(O)Cc2cccc(Cl)c2)cc1.
What is the InChIKey of 4-[3-[2-[4-(3-chlorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid?
The InChIKey is APXHYSJSTXRVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClNO4/c25-20-5-1-3-18(15-20)16-22(27)12-10-21-11-13-23(28)26(21)14-2-4-17-6-8-19(9-7-17)24(29)30/h1,3,5-9,15,21-22,27H,2,4,10-14,16H2,(H,29,30).
What are the key properties of 4-[3-[2-[4-(3-chlorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid?
4-[3-[2-[4-(3-chlorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid has a molecular weight of 429.94 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[4-(3-chlorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid is sourced from PubChem (CID 11339406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).