4-[2-chloro-5-[(3R)-5-oxopyrrolidin-3-yl]phenyl]benzoic acid

C17H14ClNO3 — CID 66725141

IUPAC4-[2-chloro-5-[(3R)-5-oxopyrrolidin-3-yl]phenyl]benzoic acid
SMILESO=C1C[C@H](c2ccc(Cl)c(-c3ccc(C(=O)O)cc3)c2)CN1
InChIInChI=1S/C17H14ClNO3/c18-15-6-5-12(13-8-16(20)19-9-13)7-14(15)10-1-3-11(4-2-10)17(21)22/h1-7,13H,8-9H2,(H,19,20)(H,21,22)/t13-/m0/s1
InChIKeyQSVTYMYDCSOGSD-ZDUSSCGKSA-N
MW315.76 g/mol
LogP3.31
Rot. Bonds3

About 4-[2-chloro-5-[(3R)-5-oxopyrrolidin-3-yl]phenyl]benzoic acid

4-[2-chloro-5-[(3R)-5-oxopyrrolidin-3-yl]phenyl]benzoic acid (PubChem CID 66725141) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is 4-[2-chloro-5-[(3R)-5-oxopyrrolidin-3-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-chloro-5-[(3R)-5-oxopyrrolidin-3-yl]phenyl]benzoic acid
PubChem CID66725141
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Name4-[2-chloro-5-[(3R)-5-oxopyrrolidin-3-yl]phenyl]benzoic acid
SMILESO=C1C[C@H](c2ccc(Cl)c(-c3ccc(C(=O)O)cc3)c2)CN1
InChIInChI=1S/C17H14ClNO3/c18-15-6-5-12(13-8-16(20)19-9-13)7-14(15)10-1-3-11(4-2-10)17(21)22/h1-7,13H,8-9H2,(H,19,20)(H,21,22)/t13-/m0/s1
InChIKeyQSVTYMYDCSOGSD-ZDUSSCGKSA-N
XLogP3.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-5-[(3R)-5-oxopyrrolidin-3-yl]phenyl]benzoic acid?
The IUPAC name of 4-[2-chloro-5-[(3R)-5-oxopyrrolidin-3-yl]phenyl]benzoic acid (CID 66725141) is 4-[2-chloro-5-[(3R)-5-oxopyrrolidin-3-yl]phenyl]benzoic acid.
What is the SMILES notation for 4-[2-chloro-5-[(3R)-5-oxopyrrolidin-3-yl]phenyl]benzoic acid?
The canonical SMILES for 4-[2-chloro-5-[(3R)-5-oxopyrrolidin-3-yl]phenyl]benzoic acid is O=C1C[C@H](c2ccc(Cl)c(-c3ccc(C(=O)O)cc3)c2)CN1.
What is the InChIKey of 4-[2-chloro-5-[(3R)-5-oxopyrrolidin-3-yl]phenyl]benzoic acid?
The InChIKey is QSVTYMYDCSOGSD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H14ClNO3/c18-15-6-5-12(13-8-16(20)19-9-13)7-14(15)10-1-3-11(4-2-10)17(21)22/h1-7,13H,8-9H2,(H,19,20)(H,21,22)/t13-/m0/s1.
What are the key properties of 4-[2-chloro-5-[(3R)-5-oxopyrrolidin-3-yl]phenyl]benzoic acid?
4-[2-chloro-5-[(3R)-5-oxopyrrolidin-3-yl]phenyl]benzoic acid has a molecular weight of 315.76 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-5-[(3R)-5-oxopyrrolidin-3-yl]phenyl]benzoic acid is sourced from PubChem (CID 66725141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).