4-[(1R,2S,3R,4S)-2-acetyl-3-benzoyl-4-(4-formyloxyphenyl)cyclobutyl]benzoic acid;4-[(E)-3-oxobut-1-enyl]benzoic acid;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid

C54H44O12 — CID 158272562

IUPAC4-[(1R,2S,3R,4S)-2-acetyl-3-benzoyl-4-(4-formyloxyphenyl)cyclobutyl]benzoic acid;4-[(E)-3-oxobut-1-enyl]benzoic acid;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid
SMILESCC(=O)/C=C/c1ccc(C(=O)O)cc1.CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2)[C@@H](c2ccc(OC=O)cc2)[C@H]1c1ccc(C(=O)O)cc1.O=C(O)c1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIInChI=1S/C27H22O6.C16H12O3.C11H10O3/c1-16(29)22-23(17-7-9-20(10-8-17)27(31)32)24(18-11-13-21(14-12-18)33-15-28)25(22)26(30)19-5-3-2-4-6-19;17-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)16(18)19;1-8(12)2-3-9-4-6-10(7-5-9)11(13)14/h2-15,22-25H,1H3,(H,31,32);1-11H,(H,18,19);2-7H,1H3,(H,13,14)/b;11-8+;3-2+/t22-,23-,24-,25-;;/m0../s1
InChIKeyGJFHXVYIFMFOHT-MLAWZSLMSA-N
MW884.93 g/mol
LogP9.77
Rot. Bonds15

About 4-[(1R,2S,3R,4S)-2-acetyl-3-benzoyl-4-(4-formyloxyphenyl)cyclobutyl]benzoic acid;4-[(E)-3-oxobut-1-enyl]benzoic acid;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid

4-[(1R,2S,3R,4S)-2-acetyl-3-benzoyl-4-(4-formyloxyphenyl)cyclobutyl]benzoic acid;4-[(E)-3-oxobut-1-enyl]benzoic acid;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid (PubChem CID 158272562) has the molecular formula C54H44O12 and a molecular weight of 884.93 g/mol. Its IUPAC name is 4-[(1R,2S,3R,4S)-2-acetyl-3-benzoyl-4-(4-formyloxyphenyl)cyclobutyl]benzoic acid;4-[(E)-3-oxobut-1-enyl]benzoic acid;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R,2S,3R,4S)-2-acetyl-3-benzoyl-4-(4-formyloxyphenyl)cyclobutyl]benzoic acid;4-[(E)-3-oxobut-1-enyl]benzoic acid;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid
PubChem CID158272562
Molecular FormulaC54H44O12
Molecular Weight884.93 g/mol
Exact Mass884.28
IUPAC Name4-[(1R,2S,3R,4S)-2-acetyl-3-benzoyl-4-(4-formyloxyphenyl)cyclobutyl]benzoic acid;4-[(E)-3-oxobut-1-enyl]benzoic acid;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid
SMILESCC(=O)/C=C/c1ccc(C(=O)O)cc1.CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2)[C@@H](c2ccc(OC=O)cc2)[C@H]1c1ccc(C(=O)O)cc1.O=C(O)c1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIInChI=1S/C27H22O6.C16H12O3.C11H10O3/c1-16(29)22-23(17-7-9-20(10-8-17)27(31)32)24(18-11-13-21(14-12-18)33-15-28)25(22)26(30)19-5-3-2-4-6-19;17-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)16(18)19;1-8(12)2-3-9-4-6-10(7-5-9)11(13)14/h2-15,22-25H,1H3,(H,31,32);1-11H,(H,18,19);2-7H,1H3,(H,13,14)/b;11-8+;3-2+/t22-,23-,24-,25-;;/m0../s1
InChIKeyGJFHXVYIFMFOHT-MLAWZSLMSA-N
XLogP9.77
TPSA206.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.93
LogP ≤ 59.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[(1R,2S,3R,4S)-2-acetyl-3-benzoyl-4-(4-formyloxyphenyl)cyclobutyl]benzoic acid;4-[(E)-3-oxobut-1-enyl]benzoic acid;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid with MolForge

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Related Compounds

4-[(1S,2R,3R,4S)-2-acetyl-3-benzoyl-4-(4-formyloxyphenyl)cyclobutyl]benzoic acid
CID 155629634
4-[(1R,2R,3R,4R)-2-acetyl-4-(6-formyloxynaphthalen-2-yl)-3-phenylcyclobutyl]benzoic acid
CID 155629627
4-[(1S,2R,3S,4R)-2-acetyl-4-(4-formyloxyphenyl)-3-naphthalen-2-ylcyclobutyl]benzoic acid
CID 155629651
4-[(1R,2S,3R,4S)-2-acetyl-4-(4-formyloxyphenyl)-3-naphthalen-2-ylcyclobutyl]benzoic acid
CID 155629656
4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride
CID 70593745
4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid;styrene
CID 174464147
1-butoxy-4-ethenylbenzene;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid
CID 174464143
4-[(1R,2R)-2-(4-formyloxyphenyl)cyclobutyl]benzoic acid
CID 155629640
(E)-3-(4-phenoxyphenyl)-1-phenylprop-2-en-1-one
CID 6440216
(E)-3-[4-[(E)-3-oxo-3-(4-phenoxyphenyl)prop-1-enyl]phenyl]-1-(4-phenoxyphenyl)prop-2-en-1-one
CID 171358471
1,3-diphenylprop-2-en-1-one;1-phenylethanone
CID 174503115
4-[(2S,3R)-2,3-diphenylcyclopropanecarbonyl]benzoic acid
CID 11156987

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S,3R,4S)-2-acetyl-3-benzoyl-4-(4-formyloxyphenyl)cyclobutyl]benzoic acid;4-[(E)-3-oxobut-1-enyl]benzoic acid;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid?
The IUPAC name of 4-[(1R,2S,3R,4S)-2-acetyl-3-benzoyl-4-(4-formyloxyphenyl)cyclobutyl]benzoic acid;4-[(E)-3-oxobut-1-enyl]benzoic acid;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid (CID 158272562) is 4-[(1R,2S,3R,4S)-2-acetyl-3-benzoyl-4-(4-formyloxyphenyl)cyclobutyl]benzoic acid;4-[(E)-3-oxobut-1-enyl]benzoic acid;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(1R,2S,3R,4S)-2-acetyl-3-benzoyl-4-(4-formyloxyphenyl)cyclobutyl]benzoic acid;4-[(E)-3-oxobut-1-enyl]benzoic acid;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(1R,2S,3R,4S)-2-acetyl-3-benzoyl-4-(4-formyloxyphenyl)cyclobutyl]benzoic acid;4-[(E)-3-oxobut-1-enyl]benzoic acid;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid is CC(=O)/C=C/c1ccc(C(=O)O)cc1.CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2)[C@@H](c2ccc(OC=O)cc2)[C@H]1c1ccc(C(=O)O)cc1.O=C(O)c1ccc(/C=C/C(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[(1R,2S,3R,4S)-2-acetyl-3-benzoyl-4-(4-formyloxyphenyl)cyclobutyl]benzoic acid;4-[(E)-3-oxobut-1-enyl]benzoic acid;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid?
The InChIKey is GJFHXVYIFMFOHT-MLAWZSLMSA-N. The full InChI is InChI=1S/C27H22O6.C16H12O3.C11H10O3/c1-16(29)22-23(17-7-9-20(10-8-17)27(31)32)24(18-11-13-21(14-12-18)33-15-28)25(22)26(30)19-5-3-2-4-6-19;17-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)16(18)19;1-8(12)2-3-9-4-6-10(7-5-9)11(13)14/h2-15,22-25H,1H3,(H,31,32);1-11H,(H,18,19);2-7H,1H3,(H,13,14)/b;11-8+;3-2+/t22-,23-,24-,25-;;/m0../s1.
What are the key properties of 4-[(1R,2S,3R,4S)-2-acetyl-3-benzoyl-4-(4-formyloxyphenyl)cyclobutyl]benzoic acid;4-[(E)-3-oxobut-1-enyl]benzoic acid;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid?
4-[(1R,2S,3R,4S)-2-acetyl-3-benzoyl-4-(4-formyloxyphenyl)cyclobutyl]benzoic acid;4-[(E)-3-oxobut-1-enyl]benzoic acid;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid has a molecular weight of 884.93 g/mol, XLogP of 9.77, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S,3R,4S)-2-acetyl-3-benzoyl-4-(4-formyloxyphenyl)cyclobutyl]benzoic acid;4-[(E)-3-oxobut-1-enyl]benzoic acid;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid is sourced from PubChem (CID 158272562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).