2-butyl-4-[(E)-1,2-difluoropent-1-enyl]-3-phenylbenzoic acid

C22H24F2O2 — CID 67584984

IUPAC2-butyl-4-[(E)-1,2-difluoropent-1-enyl]-3-phenylbenzoic acid
SMILESCCCCc1c(C(=O)O)ccc(/C(F)=C(\F)CCC)c1-c1ccccc1
InChIInChI=1S/C22H24F2O2/c1-3-5-12-16-17(22(25)26)13-14-18(21(24)19(23)9-4-2)20(16)15-10-7-6-8-11-15/h6-8,10-11,13-14H,3-5,9,12H2,1-2H3,(H,25,26)/b21-19+
InChIKeyPIERHPKWYYAVFW-XUTLUUPISA-N
MW358.43 g/mol
LogP6.80
Rot. Bonds8

About 2-butyl-4-[(E)-1,2-difluoropent-1-enyl]-3-phenylbenzoic acid

2-butyl-4-[(E)-1,2-difluoropent-1-enyl]-3-phenylbenzoic acid (PubChem CID 67584984) has the molecular formula C22H24F2O2 and a molecular weight of 358.43 g/mol. Its IUPAC name is 2-butyl-4-[(E)-1,2-difluoropent-1-enyl]-3-phenylbenzoic acid.

Molecular Properties

Compound Name2-butyl-4-[(E)-1,2-difluoropent-1-enyl]-3-phenylbenzoic acid
PubChem CID67584984
Molecular FormulaC22H24F2O2
Molecular Weight358.43 g/mol
Exact Mass358.17
IUPAC Name2-butyl-4-[(E)-1,2-difluoropent-1-enyl]-3-phenylbenzoic acid
SMILESCCCCc1c(C(=O)O)ccc(/C(F)=C(\F)CCC)c1-c1ccccc1
InChIInChI=1S/C22H24F2O2/c1-3-5-12-16-17(22(25)26)13-14-18(21(24)19(23)9-4-2)20(16)15-10-7-6-8-11-15/h6-8,10-11,13-14H,3-5,9,12H2,1-2H3,(H,25,26)/b21-19+
InChIKeyPIERHPKWYYAVFW-XUTLUUPISA-N
XLogP6.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.43
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-butyl-4-[(E)-1,2-difluoropent-1-enyl]-3-phenylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-butyl-3-methyl-4-phenylbenzoic acid
CID 175125661
2-nonyl-3-pentylterephthalic acid
CID 122470238
2,3-di(icosyl)terephthalic acid
CID 89482295
2,3-dihexadecylterephthalic acid
CID 70135464
2-butyl-4-phenyl-3-sulfamoylbenzoic acid
CID 174756984
iron;1-octylnaphthalene-2-carboxylic acid
CID 159193184
2-[4-[(E)-1,2-difluorohept-1-enyl]phenyl]-3,4-difluorobenzoic acid
CID 22991441
2,4-dibutylbenzene-1,3-dicarboxylic acid
CID 23617934
4-benzyl-3-methyl-2-pentylbenzoic acid
CID 70258572
3-fluoro-2-pentylbenzoic acid
CID 173336327
3,4-dibutylnaphthalene-1,2-dicarboxylic acid
CID 19809825
2-butyl-3-(2-butyl-3-carboxy-6-hydroxyphenyl)sulfanyl-4-hydroxybenzoic acid
CID 70358803

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-[(E)-1,2-difluoropent-1-enyl]-3-phenylbenzoic acid?
The IUPAC name of 2-butyl-4-[(E)-1,2-difluoropent-1-enyl]-3-phenylbenzoic acid (CID 67584984) is 2-butyl-4-[(E)-1,2-difluoropent-1-enyl]-3-phenylbenzoic acid.
What is the SMILES notation for 2-butyl-4-[(E)-1,2-difluoropent-1-enyl]-3-phenylbenzoic acid?
The canonical SMILES for 2-butyl-4-[(E)-1,2-difluoropent-1-enyl]-3-phenylbenzoic acid is CCCCc1c(C(=O)O)ccc(/C(F)=C(\F)CCC)c1-c1ccccc1.
What is the InChIKey of 2-butyl-4-[(E)-1,2-difluoropent-1-enyl]-3-phenylbenzoic acid?
The InChIKey is PIERHPKWYYAVFW-XUTLUUPISA-N. The full InChI is InChI=1S/C22H24F2O2/c1-3-5-12-16-17(22(25)26)13-14-18(21(24)19(23)9-4-2)20(16)15-10-7-6-8-11-15/h6-8,10-11,13-14H,3-5,9,12H2,1-2H3,(H,25,26)/b21-19+.
What are the key properties of 2-butyl-4-[(E)-1,2-difluoropent-1-enyl]-3-phenylbenzoic acid?
2-butyl-4-[(E)-1,2-difluoropent-1-enyl]-3-phenylbenzoic acid has a molecular weight of 358.43 g/mol, XLogP of 6.80, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-[(E)-1,2-difluoropent-1-enyl]-3-phenylbenzoic acid is sourced from PubChem (CID 67584984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).