4-[(1R,2S)-2-phenylcyclopropyl]benzoic acid

C16H14O2 — CID 138543180

IUPAC4-[(1R,2S)-2-phenylcyclopropyl]benzoic acid
SMILESO=C(O)c1ccc([C@@H]2C[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C16H14O2/c17-16(18)13-8-6-12(7-9-13)15-10-14(15)11-4-2-1-3-5-11/h1-9,14-15H,10H2,(H,17,18)/t14-,15+/m1/s1
InChIKeySUTZLJOSDYARML-CABCVRRESA-N
MW238.29 g/mol
LogP3.66
Rot. Bonds3

About 4-[(1R,2S)-2-phenylcyclopropyl]benzoic acid

4-[(1R,2S)-2-phenylcyclopropyl]benzoic acid (PubChem CID 138543180) has the molecular formula C16H14O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 4-[(1R,2S)-2-phenylcyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R,2S)-2-phenylcyclopropyl]benzoic acid
PubChem CID138543180
Molecular FormulaC16H14O2
Molecular Weight238.29 g/mol
Exact Mass238.10
IUPAC Name4-[(1R,2S)-2-phenylcyclopropyl]benzoic acid
SMILESO=C(O)c1ccc([C@@H]2C[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C16H14O2/c17-16(18)13-8-6-12(7-9-13)15-10-14(15)11-4-2-1-3-5-11/h1-9,14-15H,10H2,(H,17,18)/t14-,15+/m1/s1
InChIKeySUTZLJOSDYARML-CABCVRRESA-N
XLogP3.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-2-phenylcyclopropyl]benzoic acid?
The IUPAC name of 4-[(1R,2S)-2-phenylcyclopropyl]benzoic acid (CID 138543180) is 4-[(1R,2S)-2-phenylcyclopropyl]benzoic acid.
What is the SMILES notation for 4-[(1R,2S)-2-phenylcyclopropyl]benzoic acid?
The canonical SMILES for 4-[(1R,2S)-2-phenylcyclopropyl]benzoic acid is O=C(O)c1ccc([C@@H]2C[C@@H]2c2ccccc2)cc1.
What is the InChIKey of 4-[(1R,2S)-2-phenylcyclopropyl]benzoic acid?
The InChIKey is SUTZLJOSDYARML-CABCVRRESA-N. The full InChI is InChI=1S/C16H14O2/c17-16(18)13-8-6-12(7-9-13)15-10-14(15)11-4-2-1-3-5-11/h1-9,14-15H,10H2,(H,17,18)/t14-,15+/m1/s1.
What are the key properties of 4-[(1R,2S)-2-phenylcyclopropyl]benzoic acid?
4-[(1R,2S)-2-phenylcyclopropyl]benzoic acid has a molecular weight of 238.29 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-2-phenylcyclopropyl]benzoic acid is sourced from PubChem (CID 138543180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).