7-[2-[4-(3-chlorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanoic acid

C21H30ClNO4 — CID 22394738

IUPAC7-[2-[4-(3-chlorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CCC1CCC(O)Cc1cccc(Cl)c1
InChIInChI=1S/C21H30ClNO4/c22-17-7-5-6-16(14-17)15-19(24)11-9-18-10-12-20(25)23(18)13-4-2-1-3-8-21(26)27/h5-7,14,18-19,24H,1-4,8-13,15H2,(H,26,27)
InChIKeyNGRWIKNLASBEQP-UHFFFAOYSA-N
MW395.93 g/mol
LogP4.05
Rot. Bonds12

About 7-[2-[4-(3-chlorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanoic acid

7-[2-[4-(3-chlorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 22394738) has the molecular formula C21H30ClNO4 and a molecular weight of 395.93 g/mol. Its IUPAC name is 7-[2-[4-(3-chlorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[2-[4-(3-chlorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID22394738
Molecular FormulaC21H30ClNO4
Molecular Weight395.93 g/mol
Exact Mass395.19
IUPAC Name7-[2-[4-(3-chlorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CCC1CCC(O)Cc1cccc(Cl)c1
InChIInChI=1S/C21H30ClNO4/c22-17-7-5-6-16(14-17)15-19(24)11-9-18-10-12-20(25)23(18)13-4-2-1-3-8-21(26)27/h5-7,14,18-19,24H,1-4,8-13,15H2,(H,26,27)
InChIKeyNGRWIKNLASBEQP-UHFFFAOYSA-N
XLogP4.05
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-(3-chlorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[2-[4-(3-chlorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanoic acid (CID 22394738) is 7-[2-[4-(3-chlorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[2-[4-(3-chlorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[2-[4-(3-chlorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanoic acid is O=C(O)CCCCCCN1C(=O)CCC1CCC(O)Cc1cccc(Cl)c1.
What is the InChIKey of 7-[2-[4-(3-chlorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is NGRWIKNLASBEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClNO4/c22-17-7-5-6-16(14-17)15-19(24)11-9-18-10-12-20(25)23(18)13-4-2-1-3-8-21(26)27/h5-7,14,18-19,24H,1-4,8-13,15H2,(H,26,27).
What are the key properties of 7-[2-[4-(3-chlorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
7-[2-[4-(3-chlorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 395.93 g/mol, XLogP of 4.05, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-(3-chlorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 22394738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).