4-[(1S,2R,3R,4S)-2-acetyl-3-benzoyl-4-(4-formyloxyphenyl)cyclobutyl]benzoic acid

C27H22O6 — CID 155629634

IUPAC4-[(1S,2R,3R,4S)-2-acetyl-3-benzoyl-4-(4-formyloxyphenyl)cyclobutyl]benzoic acid
SMILESCC(=O)[C@H]1[C@H](C(=O)c2ccccc2)[C@@H](c2ccc(OC=O)cc2)[C@@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H22O6/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/h2-15,22-25H,1H3,(H,31,32)/t22-,23-,24+,25+/m1/s1
InChIKeyVCFCVEUWPIPAIV-NGSHPTGOSA-N
MW442.47 g/mol
LogP4.51
Rot. Bonds8

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

4-[(1S,2R,3R,4S)-2-acetyl-3-benzoyl-4-(4-formyloxyphenyl)cyclobutyl]benzoic acid (PubChem CID 155629634) has the molecular formula C27H22O6 and a molecular weight of 442.47 g/mol. Its IUPAC name is 4-[(1S,2R,3R,4S)-2-acetyl-3-benzoyl-4-(4-formyloxyphenyl)cyclobutyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S,2R,3R,4S)-2-acetyl-3-benzoyl-4-(4-formyloxyphenyl)cyclobutyl]benzoic acid
PubChem CID155629634
Molecular FormulaC27H22O6
Molecular Weight442.47 g/mol
Exact Mass442.14
IUPAC Name4-[(1S,2R,3R,4S)-2-acetyl-3-benzoyl-4-(4-formyloxyphenyl)cyclobutyl]benzoic acid
SMILESCC(=O)[C@H]1[C@H](C(=O)c2ccccc2)[C@@H](c2ccc(OC=O)cc2)[C@@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H22O6/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/h2-15,22-25H,1H3,(H,31,32)/t22-,23-,24+,25+/m1/s1
InChIKeyVCFCVEUWPIPAIV-NGSHPTGOSA-N
XLogP4.51
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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-[(1R,2R,3R,4R)-2-acetyl-4-(6-formyloxynaphthalen-2-yl)-3-phenylcyclobutyl]benzoic acid
CID 155629627
4-[(2S,3R)-2,3-diphenylcyclopropanecarbonyl]benzoic acid
CID 11156987
4-[(1R,2R)-2-(4-formyloxyphenyl)cyclobutyl]benzoic acid
CID 155629640
4-[3-acetyl-2-(4-carboxyphenyl)-4-naphthalen-2-ylcyclobutyl]benzoic acid
CID 155210202
[(2S,3R)-2,3-diphenylcyclopropyl]-phenylmethanone
CID 13111202
4-[bis(4-carboxyphenyl)-(4-formyloxyphenyl)methyl]benzoic acid
CID 162704125
[(1R,2R)-2-benzoyl-3-(4-methylphenyl)cyclopropyl]-phenylmethanone
CID 102521707
1-[(2R,3S)-2,3-diphenylcyclopropyl]ethanone
CID 101070996
4-[(1R)-3-acetyl-2-(4-carboxyphenyl)-4-phenylcyclobutyl]-3-fluorobenzoic acid
CID 155223276

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R,3R,4S)-2-acetyl-3-benzoyl-4-(4-formyloxyphenyl)cyclobutyl]benzoic acid?
The IUPAC name of 4-[(1S,2R,3R,4S)-2-acetyl-3-benzoyl-4-(4-formyloxyphenyl)cyclobutyl]benzoic acid (CID 155629634) is 4-[(1S,2R,3R,4S)-2-acetyl-3-benzoyl-4-(4-formyloxyphenyl)cyclobutyl]benzoic acid.
What is the SMILES notation for 4-[(1S,2R,3R,4S)-2-acetyl-3-benzoyl-4-(4-formyloxyphenyl)cyclobutyl]benzoic acid?
The canonical SMILES for 4-[(1S,2R,3R,4S)-2-acetyl-3-benzoyl-4-(4-formyloxyphenyl)cyclobutyl]benzoic acid is CC(=O)[C@H]1[C@H](C(=O)c2ccccc2)[C@@H](c2ccc(OC=O)cc2)[C@@H]1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S,2R,3R,4S)-2-acetyl-3-benzoyl-4-(4-formyloxyphenyl)cyclobutyl]benzoic acid?
The InChIKey is VCFCVEUWPIPAIV-NGSHPTGOSA-N. The full InChI is InChI=1S/C27H22O6/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/h2-15,22-25H,1H3,(H,31,32)/t22-,23-,24+,25+/m1/s1.
What are the key properties of 4-[(1S,2R,3R,4S)-2-acetyl-3-benzoyl-4-(4-formyloxyphenyl)cyclobutyl]benzoic acid?
4-[(1S,2R,3R,4S)-2-acetyl-3-benzoyl-4-(4-formyloxyphenyl)cyclobutyl]benzoic acid has a molecular weight of 442.47 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R,3R,4S)-2-acetyl-3-benzoyl-4-(4-formyloxyphenyl)cyclobutyl]benzoic acid is sourced from PubChem (CID 155629634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).