2-chloro-4-(3-phenylpyrrolidin-1-yl)benzoic acid

C17H16ClNO2 — CID 62946081

IUPAC2-chloro-4-(3-phenylpyrrolidin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCC(c3ccccc3)C2)cc1Cl
InChIInChI=1S/C17H16ClNO2/c18-16-10-14(6-7-15(16)17(20)21)19-9-8-13(11-19)12-4-2-1-3-5-12/h1-7,10,13H,8-9,11H2,(H,20,21)
InChIKeyGSKQVGRLACNHHX-UHFFFAOYSA-N
MW301.77 g/mol
LogP4.03
Rot. Bonds3

About 2-chloro-4-(3-phenylpyrrolidin-1-yl)benzoic acid

2-chloro-4-(3-phenylpyrrolidin-1-yl)benzoic acid (PubChem CID 62946081) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is 2-chloro-4-(3-phenylpyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(3-phenylpyrrolidin-1-yl)benzoic acid
PubChem CID62946081
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name2-chloro-4-(3-phenylpyrrolidin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCC(c3ccccc3)C2)cc1Cl
InChIInChI=1S/C17H16ClNO2/c18-16-10-14(6-7-15(16)17(20)21)19-9-8-13(11-19)12-4-2-1-3-5-12/h1-7,10,13H,8-9,11H2,(H,20,21)
InChIKeyGSKQVGRLACNHHX-UHFFFAOYSA-N
XLogP4.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-phenylpyrrolidin-1-yl)benzoic acid?
The IUPAC name of 2-chloro-4-(3-phenylpyrrolidin-1-yl)benzoic acid (CID 62946081) is 2-chloro-4-(3-phenylpyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 2-chloro-4-(3-phenylpyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 2-chloro-4-(3-phenylpyrrolidin-1-yl)benzoic acid is O=C(O)c1ccc(N2CCC(c3ccccc3)C2)cc1Cl.
What is the InChIKey of 2-chloro-4-(3-phenylpyrrolidin-1-yl)benzoic acid?
The InChIKey is GSKQVGRLACNHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c18-16-10-14(6-7-15(16)17(20)21)19-9-8-13(11-19)12-4-2-1-3-5-12/h1-7,10,13H,8-9,11H2,(H,20,21).
What are the key properties of 2-chloro-4-(3-phenylpyrrolidin-1-yl)benzoic acid?
2-chloro-4-(3-phenylpyrrolidin-1-yl)benzoic acid has a molecular weight of 301.77 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-phenylpyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 62946081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).