4-[(1R)-3-acetyl-2-(4-carboxyphenyl)-4-phenylcyclobutyl]-3-fluorobenzoic acid

C26H21FO5 — CID 155223276

IUPAC4-[(1R)-3-acetyl-2-(4-carboxyphenyl)-4-phenylcyclobutyl]-3-fluorobenzoic acid
SMILESCC(=O)C1C(c2ccccc2)[C@@H](c2ccc(C(=O)O)cc2F)C1c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H21FO5/c1-14(28)21-22(15-5-3-2-4-6-15)24(19-12-11-18(26(31)32)13-20(19)27)23(21)16-7-9-17(10-8-16)25(29)30/h2-13,21-24H,1H3,(H,29,30)(H,31,32)/t21?,22?,23?,24-/m1/s1
InChIKeyKIXGHIDAPKCCKF-YRTVTSRJSA-N
MW432.45 g/mol
LogP5.09
Rot. Bonds6

About 4-[(1R)-3-acetyl-2-(4-carboxyphenyl)-4-phenylcyclobutyl]-3-fluorobenzoic acid

4-[(1R)-3-acetyl-2-(4-carboxyphenyl)-4-phenylcyclobutyl]-3-fluorobenzoic acid (PubChem CID 155223276) has the molecular formula C26H21FO5 and a molecular weight of 432.45 g/mol. Its IUPAC name is 4-[(1R)-3-acetyl-2-(4-carboxyphenyl)-4-phenylcyclobutyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(1R)-3-acetyl-2-(4-carboxyphenyl)-4-phenylcyclobutyl]-3-fluorobenzoic acid
PubChem CID155223276
Molecular FormulaC26H21FO5
Molecular Weight432.45 g/mol
Exact Mass432.14
IUPAC Name4-[(1R)-3-acetyl-2-(4-carboxyphenyl)-4-phenylcyclobutyl]-3-fluorobenzoic acid
SMILESCC(=O)C1C(c2ccccc2)[C@@H](c2ccc(C(=O)O)cc2F)C1c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H21FO5/c1-14(28)21-22(15-5-3-2-4-6-15)24(19-12-11-18(26(31)32)13-20(19)27)23(21)16-7-9-17(10-8-16)25(29)30/h2-13,21-24H,1H3,(H,29,30)(H,31,32)/t21?,22?,23?,24-/m1/s1
InChIKeyKIXGHIDAPKCCKF-YRTVTSRJSA-N
XLogP5.09
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.45
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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4-[(2S,3R)-2,3-diphenylcyclopropanecarbonyl]benzoic acid
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4-[(1S,2R,3S,4R)-2-acetyl-4-(4-formyloxyphenyl)-3-naphthalen-2-ylcyclobutyl]benzoic acid
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4-[(1R,2S,3R,4S)-2-acetyl-4-(4-formyloxyphenyl)-3-naphthalen-2-ylcyclobutyl]benzoic acid
CID 155629656
3-fluoro-4-[(1S,2R,3S,4R)-2-(2-fluoro-4-formyloxyphenyl)-3,4-diphenylcyclobutyl]benzoic acid;3-fluoro-4-[(E)-2-phenylethenyl]benzoic acid
CID 161092066
4-[(1S,2R,3R,4S)-2-acetyl-3-benzoyl-4-(4-formyloxyphenyl)cyclobutyl]benzoic acid
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4-[(1S,2R,3S,4R)-2-(4-carboxyphenyl)-3,4-dinaphthalen-2-ylcyclobutyl]benzoic acid
CID 138857842
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
3-fluoro-4-[(2S)-pyrrolidin-2-yl]benzoic acid;hydrochloride
CID 66519532
4-[(1R,2S)-2-phenylcyclopropyl]benzoic acid
CID 138543180
heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23,25,27-dodecaene-5,13,19-tricarboxylic acid
CID 132821383

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-3-acetyl-2-(4-carboxyphenyl)-4-phenylcyclobutyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[(1R)-3-acetyl-2-(4-carboxyphenyl)-4-phenylcyclobutyl]-3-fluorobenzoic acid (CID 155223276) is 4-[(1R)-3-acetyl-2-(4-carboxyphenyl)-4-phenylcyclobutyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(1R)-3-acetyl-2-(4-carboxyphenyl)-4-phenylcyclobutyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(1R)-3-acetyl-2-(4-carboxyphenyl)-4-phenylcyclobutyl]-3-fluorobenzoic acid is CC(=O)C1C(c2ccccc2)[C@@H](c2ccc(C(=O)O)cc2F)C1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1R)-3-acetyl-2-(4-carboxyphenyl)-4-phenylcyclobutyl]-3-fluorobenzoic acid?
The InChIKey is KIXGHIDAPKCCKF-YRTVTSRJSA-N. The full InChI is InChI=1S/C26H21FO5/c1-14(28)21-22(15-5-3-2-4-6-15)24(19-12-11-18(26(31)32)13-20(19)27)23(21)16-7-9-17(10-8-16)25(29)30/h2-13,21-24H,1H3,(H,29,30)(H,31,32)/t21?,22?,23?,24-/m1/s1.
What are the key properties of 4-[(1R)-3-acetyl-2-(4-carboxyphenyl)-4-phenylcyclobutyl]-3-fluorobenzoic acid?
4-[(1R)-3-acetyl-2-(4-carboxyphenyl)-4-phenylcyclobutyl]-3-fluorobenzoic acid has a molecular weight of 432.45 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-3-acetyl-2-(4-carboxyphenyl)-4-phenylcyclobutyl]-3-fluorobenzoic acid is sourced from PubChem (CID 155223276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).