2-[4-(4-butylphenyl)phenyl]-4-(difluoromethoxy)benzoic acid

C24H22F2O3 — CID 67865739

IUPAC2-[4-(4-butylphenyl)phenyl]-4-(difluoromethoxy)benzoic acid
SMILESCCCCc1ccc(-c2ccc(-c3cc(OC(F)F)ccc3C(=O)O)cc2)cc1
InChIInChI=1S/C24H22F2O3/c1-2-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)22-15-20(29-24(25)26)13-14-21(22)23(27)28/h5-15,24H,2-4H2,1H3,(H,27,28)
InChIKeyYEQRPZCENXPBLZ-UHFFFAOYSA-N
MW396.43 g/mol
LogP6.66
Rot. Bonds8

About 2-[4-(4-butylphenyl)phenyl]-4-(difluoromethoxy)benzoic acid

2-[4-(4-butylphenyl)phenyl]-4-(difluoromethoxy)benzoic acid (PubChem CID 67865739) has the molecular formula C24H22F2O3 and a molecular weight of 396.43 g/mol. Its IUPAC name is 2-[4-(4-butylphenyl)phenyl]-4-(difluoromethoxy)benzoic acid.

Molecular Properties

Compound Name2-[4-(4-butylphenyl)phenyl]-4-(difluoromethoxy)benzoic acid
PubChem CID67865739
Molecular FormulaC24H22F2O3
Molecular Weight396.43 g/mol
Exact Mass396.15
IUPAC Name2-[4-(4-butylphenyl)phenyl]-4-(difluoromethoxy)benzoic acid
SMILESCCCCc1ccc(-c2ccc(-c3cc(OC(F)F)ccc3C(=O)O)cc2)cc1
InChIInChI=1S/C24H22F2O3/c1-2-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)22-15-20(29-24(25)26)13-14-21(22)23(27)28/h5-15,24H,2-4H2,1H3,(H,27,28)
InChIKeyYEQRPZCENXPBLZ-UHFFFAOYSA-N
XLogP6.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.43
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[4-(4-butylphenyl)phenyl]-4-(difluoromethoxy)benzoic 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

4-pentoxy-2-(4-pentylphenyl)benzoic acid
CID 67863047
1-(difluoromethoxy)-4-(4-heptylphenyl)benzene
CID 19436442
4-[5-[dimethyl(trimethylsilyloxy)silyl]pentoxy]-2-[4-(4-pentylphenyl)phenyl]benzoic acid
CID 19972164
1-(difluoromethoxy)-4-(4-propylphenyl)benzene;octane
CID 161273010
2-(4-butoxyphenyl)-4-hexoxybenzoic acid
CID 70214370
[4-(4-butylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-hexylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-pentylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-propylphenyl)phenyl] 4-(difluoromethoxy)benzoate
CID 157472710
4-heptyl-2-[4-(2-methylbutyl)phenyl]benzoic acid
CID 137367489
4-(2,4-difluorophenyl)-2-(4-heptylphenyl)benzoic acid
CID 158231755
4-(4-nonylphenoxy)carbonyl-3-(4-nonylphenyl)benzoic acid
CID 135326379
4-[(E)-pent-1-enyl]-2-(4-pentylphenyl)benzoic acid
CID 22991408
4-[(E)-1,2-difluoronon-1-enyl]-2-(4-nonylphenyl)benzoic acid
CID 70029910
2-(4-octylphenyl)benzoic acid
CID 23035037

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-butylphenyl)phenyl]-4-(difluoromethoxy)benzoic acid?
The IUPAC name of 2-[4-(4-butylphenyl)phenyl]-4-(difluoromethoxy)benzoic acid (CID 67865739) is 2-[4-(4-butylphenyl)phenyl]-4-(difluoromethoxy)benzoic acid.
What is the SMILES notation for 2-[4-(4-butylphenyl)phenyl]-4-(difluoromethoxy)benzoic acid?
The canonical SMILES for 2-[4-(4-butylphenyl)phenyl]-4-(difluoromethoxy)benzoic acid is CCCCc1ccc(-c2ccc(-c3cc(OC(F)F)ccc3C(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-(4-butylphenyl)phenyl]-4-(difluoromethoxy)benzoic acid?
The InChIKey is YEQRPZCENXPBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2O3/c1-2-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)22-15-20(29-24(25)26)13-14-21(22)23(27)28/h5-15,24H,2-4H2,1H3,(H,27,28).
What are the key properties of 2-[4-(4-butylphenyl)phenyl]-4-(difluoromethoxy)benzoic acid?
2-[4-(4-butylphenyl)phenyl]-4-(difluoromethoxy)benzoic acid has a molecular weight of 396.43 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-butylphenyl)phenyl]-4-(difluoromethoxy)benzoic acid is sourced from PubChem (CID 67865739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).