4-[(1S,2S)-3-benzoyl-2-(4-carboxyphenyl)cyclobutyl]benzoic acid

C25H20O5 — CID 155223310

IUPAC4-[(1S,2S)-3-benzoyl-2-(4-carboxyphenyl)cyclobutyl]benzoic acid
SMILESO=C(O)c1ccc([C@H]2CC(C(=O)c3ccccc3)[C@H]2c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H20O5/c26-23(17-4-2-1-3-5-17)21-14-20(15-6-10-18(11-7-15)24(27)28)22(21)16-8-12-19(13-9-16)25(29)30/h1-13,20-22H,14H2,(H,27,28)(H,29,30)/t20-,21?,22+/m1/s1
InChIKeyQUJALZWYZSMCMD-QFMSAKRMSA-N
MW400.43 g/mol
LogP4.85
Rot. Bonds6

About 4-[(1S,2S)-3-benzoyl-2-(4-carboxyphenyl)cyclobutyl]benzoic acid

4-[(1S,2S)-3-benzoyl-2-(4-carboxyphenyl)cyclobutyl]benzoic acid (PubChem CID 155223310) has the molecular formula C25H20O5 and a molecular weight of 400.43 g/mol. Its IUPAC name is 4-[(1S,2S)-3-benzoyl-2-(4-carboxyphenyl)cyclobutyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S,2S)-3-benzoyl-2-(4-carboxyphenyl)cyclobutyl]benzoic acid
PubChem CID155223310
Molecular FormulaC25H20O5
Molecular Weight400.43 g/mol
Exact Mass400.13
IUPAC Name4-[(1S,2S)-3-benzoyl-2-(4-carboxyphenyl)cyclobutyl]benzoic acid
SMILESO=C(O)c1ccc([C@H]2CC(C(=O)c3ccccc3)[C@H]2c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H20O5/c26-23(17-4-2-1-3-5-17)21-14-20(15-6-10-18(11-7-15)24(27)28)22(21)16-8-12-19(13-9-16)25(29)30/h1-13,20-22H,14H2,(H,27,28)(H,29,30)/t20-,21?,22+/m1/s1
InChIKeyQUJALZWYZSMCMD-QFMSAKRMSA-N
XLogP4.85
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1R,2S)-2-phenylcyclopropyl]benzoic acid
CID 138543180
[(1R,2R)-2-(4-chlorophenyl)cyclopropyl]-phenylmethanone
CID 27327097
[(1R,2R)-2-benzoylcyclopropyl]-phenylmethanone
CID 12564065
trans-(2R,3R)-3-(4-hydroxyphenyl)-2-phenylcyclobutane-1-carboxylic acid
CID 175139457
4-[(2S,3R)-2,3-diphenylcyclopropanecarbonyl]benzoic acid
CID 11156987
3-benzoyl-2-phenylbicyclo[3.3.1]nonan-9-one
CID 13397546
4-[(1S,2S)-2-aminocyclopropyl]benzoic acid
CID 124506637
[2-(4-ethoxyphenyl)cyclopropyl]-phenylmethanone
CID 14939960
4-[(1S,2R)-2-aminocyclopropyl]benzoic acid;hydrochloride
CID 140688673
trans-(1S,2S)-2-benzoylcyclopropane-1-carboxylic acid
CID 899673
3-benzoyl-4-phenylcyclopentan-1-one
CID 71733706
[(3S,5R)-5-benzoyl-1-hydroxy-4-phenylpiperidin-3-yl]-phenylmethanone
CID 23267945

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S)-3-benzoyl-2-(4-carboxyphenyl)cyclobutyl]benzoic acid?
The IUPAC name of 4-[(1S,2S)-3-benzoyl-2-(4-carboxyphenyl)cyclobutyl]benzoic acid (CID 155223310) is 4-[(1S,2S)-3-benzoyl-2-(4-carboxyphenyl)cyclobutyl]benzoic acid.
What is the SMILES notation for 4-[(1S,2S)-3-benzoyl-2-(4-carboxyphenyl)cyclobutyl]benzoic acid?
The canonical SMILES for 4-[(1S,2S)-3-benzoyl-2-(4-carboxyphenyl)cyclobutyl]benzoic acid is O=C(O)c1ccc([C@H]2CC(C(=O)c3ccccc3)[C@H]2c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(1S,2S)-3-benzoyl-2-(4-carboxyphenyl)cyclobutyl]benzoic acid?
The InChIKey is QUJALZWYZSMCMD-QFMSAKRMSA-N. The full InChI is InChI=1S/C25H20O5/c26-23(17-4-2-1-3-5-17)21-14-20(15-6-10-18(11-7-15)24(27)28)22(21)16-8-12-19(13-9-16)25(29)30/h1-13,20-22H,14H2,(H,27,28)(H,29,30)/t20-,21?,22+/m1/s1.
What are the key properties of 4-[(1S,2S)-3-benzoyl-2-(4-carboxyphenyl)cyclobutyl]benzoic acid?
4-[(1S,2S)-3-benzoyl-2-(4-carboxyphenyl)cyclobutyl]benzoic acid has a molecular weight of 400.43 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S)-3-benzoyl-2-(4-carboxyphenyl)cyclobutyl]benzoic acid is sourced from PubChem (CID 155223310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).