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

C45H33F3O6 — CID 161092066

IUPAC3-fluoro-4-[(1S,2R,3S,4R)-2-(2-fluoro-4-formyloxyphenyl)-3,4-diphenylcyclobutyl]benzoic acid;3-fluoro-4-[(E)-2-phenylethenyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/c2ccccc2)c(F)c1.O=COc1ccc([C@@H]2[C@@H](c3ccccc3)[C@@H](c3ccccc3)[C@@H]2c2ccc(C(=O)O)cc2F)c(F)c1
InChIInChI=1S/C30H22F2O4.C15H11FO2/c31-24-15-20(30(34)35)11-13-22(24)28-26(18-7-3-1-4-8-18)27(19-9-5-2-6-10-19)29(28)23-14-12-21(36-17-33)16-25(23)32;16-14-10-13(15(17)18)9-8-12(14)7-6-11-4-2-1-3-5-11/h1-17,26-29H,(H,34,35);1-10H,(H,17,18)/b;7-6+/t26-,27+,28+,29-;/m1./s1
InChIKeyUHHTULLZTYEUNA-SOQLZLJQSA-N
MW726.75 g/mol
LogP10.34
Rot. Bonds10

About 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

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 (PubChem CID 161092066) has the molecular formula C45H33F3O6 and a molecular weight of 726.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-fluoro-4-[(1S,2R,3S,4R)-2-(2-fluoro-4-formyloxyphenyl)-3,4-diphenylcyclobutyl]benzoic acid;3-fluoro-4-[(E)-2-phenylethenyl]benzoic acid
PubChem CID161092066
Molecular FormulaC45H33F3O6
Molecular Weight726.75 g/mol
Exact Mass726.22
IUPAC Name3-fluoro-4-[(1S,2R,3S,4R)-2-(2-fluoro-4-formyloxyphenyl)-3,4-diphenylcyclobutyl]benzoic acid;3-fluoro-4-[(E)-2-phenylethenyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/c2ccccc2)c(F)c1.O=COc1ccc([C@@H]2[C@@H](c3ccccc3)[C@@H](c3ccccc3)[C@@H]2c2ccc(C(=O)O)cc2F)c(F)c1
InChIInChI=1S/C30H22F2O4.C15H11FO2/c31-24-15-20(30(34)35)11-13-22(24)28-26(18-7-3-1-4-8-18)27(19-9-5-2-6-10-19)29(28)23-14-12-21(36-17-33)16-25(23)32;16-14-10-13(15(17)18)9-8-12(14)7-6-11-4-2-1-3-5-11/h1-17,26-29H,(H,34,35);1-10H,(H,17,18)/b;7-6+/t26-,27+,28+,29-;/m1./s1
InChIKeyUHHTULLZTYEUNA-SOQLZLJQSA-N
XLogP10.34
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.75
LogP ≤ 510.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1ccc(/C=C/c2ccccc2)c(F)c1.O=COc1ccc([C@@H]2[C@@H](c3ccccc3)[C@@H](c3ccccc3)[C@@H]2c2ccc(C(=O)O)cc2F)c(F)c1.
What is the InChIKey of 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?
The InChIKey is UHHTULLZTYEUNA-SOQLZLJQSA-N. The full InChI is InChI=1S/C30H22F2O4.C15H11FO2/c31-24-15-20(30(34)35)11-13-22(24)28-26(18-7-3-1-4-8-18)27(19-9-5-2-6-10-19)29(28)23-14-12-21(36-17-33)16-25(23)32;16-14-10-13(15(17)18)9-8-12(14)7-6-11-4-2-1-3-5-11/h1-17,26-29H,(H,34,35);1-10H,(H,17,18)/b;7-6+/t26-,27+,28+,29-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 726.75 g/mol, XLogP of 10.34, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161092066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).