4-[(E)-4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-enyl]benzoic acid

C25H23FO2 — CID 67776623

IUPAC4-[(E)-4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-enyl]benzoic acid
SMILESCc1ccc(CC(/C=C/c2ccc(C(=O)O)cc2)c2cccc(F)c2)cc1C
InChIInChI=1S/C25H23FO2/c1-17-6-7-20(14-18(17)2)15-23(22-4-3-5-24(26)16-22)13-10-19-8-11-21(12-9-19)25(27)28/h3-14,16,23H,15H2,1-2H3,(H,27,28)/b13-10+
InChIKeyBJJKLDMKYQYLRK-JLHYYAGUSA-N
MW374.46 g/mol
LogP6.18
Rot. Bonds6

About 4-[(E)-4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-enyl]benzoic acid

4-[(E)-4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-enyl]benzoic acid (PubChem CID 67776623) has the molecular formula C25H23FO2 and a molecular weight of 374.46 g/mol. Its IUPAC name is 4-[(E)-4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-enyl]benzoic acid
PubChem CID67776623
Molecular FormulaC25H23FO2
Molecular Weight374.46 g/mol
Exact Mass374.17
IUPAC Name4-[(E)-4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-enyl]benzoic acid
SMILESCc1ccc(CC(/C=C/c2ccc(C(=O)O)cc2)c2cccc(F)c2)cc1C
InChIInChI=1S/C25H23FO2/c1-17-6-7-20(14-18(17)2)15-23(22-4-3-5-24(26)16-22)13-10-19-8-11-21(12-9-19)25(27)28/h3-14,16,23H,15H2,1-2H3,(H,27,28)/b13-10+
InChIKeyBJJKLDMKYQYLRK-JLHYYAGUSA-N
XLogP6.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.46
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-enyl]benzoic acid (CID 67776623) is 4-[(E)-4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-enyl]benzoic acid is Cc1ccc(CC(/C=C/c2ccc(C(=O)O)cc2)c2cccc(F)c2)cc1C.
What is the InChIKey of 4-[(E)-4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-enyl]benzoic acid?
The InChIKey is BJJKLDMKYQYLRK-JLHYYAGUSA-N. The full InChI is InChI=1S/C25H23FO2/c1-17-6-7-20(14-18(17)2)15-23(22-4-3-5-24(26)16-22)13-10-19-8-11-21(12-9-19)25(27)28/h3-14,16,23H,15H2,1-2H3,(H,27,28)/b13-10+.
What are the key properties of 4-[(E)-4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-enyl]benzoic acid?
4-[(E)-4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-enyl]benzoic acid has a molecular weight of 374.46 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-enyl]benzoic acid is sourced from PubChem (CID 67776623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).