4-(2,4-difluorophenyl)-2-(4-heptylphenyl)benzoic acid

C26H26F2O2 — CID 158231755

IUPAC4-(2,4-difluorophenyl)-2-(4-heptylphenyl)benzoic acid
SMILESCCCCCCCc1ccc(-c2cc(-c3ccc(F)cc3F)ccc2C(=O)O)cc1
InChIInChI=1S/C26H26F2O2/c1-2-3-4-5-6-7-18-8-10-19(11-9-18)24-16-20(12-14-23(24)26(29)30)22-15-13-21(27)17-25(22)28/h8-17H,2-7H2,1H3,(H,29,30)
InChIKeyPNRJGHAPCPTDNB-UHFFFAOYSA-N
MW408.49 g/mol
LogP7.51
Rot. Bonds9

About 4-(2,4-difluorophenyl)-2-(4-heptylphenyl)benzoic acid

4-(2,4-difluorophenyl)-2-(4-heptylphenyl)benzoic acid (PubChem CID 158231755) has the molecular formula C26H26F2O2 and a molecular weight of 408.49 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-2-(4-heptylphenyl)benzoic acid.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-2-(4-heptylphenyl)benzoic acid
PubChem CID158231755
Molecular FormulaC26H26F2O2
Molecular Weight408.49 g/mol
Exact Mass408.19
IUPAC Name4-(2,4-difluorophenyl)-2-(4-heptylphenyl)benzoic acid
SMILESCCCCCCCc1ccc(-c2cc(-c3ccc(F)cc3F)ccc2C(=O)O)cc1
InChIInChI=1S/C26H26F2O2/c1-2-3-4-5-6-7-18-8-10-19(11-9-18)24-16-20(12-14-23(24)26(29)30)22-15-13-21(27)17-25(22)28/h8-17H,2-7H2,1H3,(H,29,30)
InChIKeyPNRJGHAPCPTDNB-UHFFFAOYSA-N
XLogP7.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.49
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,4-difluoro-1-(4-octylphenyl)benzene
CID 56633566
2,4-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 165362771
2-fluoro-4-nonylbenzoic acid
CID 57292315
2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19906944
2-(4-octylphenyl)benzoic acid
CID 23035037
4-[(E)-pent-1-enyl]-2-(4-pentylphenyl)benzoic acid
CID 22991408
5-(2,4-difluorophenyl)-2-propylbenzoic acid
CID 130399404
2-(4-cyano-3-fluorophenyl)-4-pentylbenzoic acid
CID 46864040
4-[(E)-1,2-difluoronon-1-enyl]-2-(4-nonylphenyl)benzoic acid
CID 70029910
4-pentoxy-2-(4-pentylphenyl)benzoic acid
CID 67863047
4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene
CID 19906913
2-fluoro-4-[3-fluoro-4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 59547087

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-2-(4-heptylphenyl)benzoic acid?
The IUPAC name of 4-(2,4-difluorophenyl)-2-(4-heptylphenyl)benzoic acid (CID 158231755) is 4-(2,4-difluorophenyl)-2-(4-heptylphenyl)benzoic acid.
What is the SMILES notation for 4-(2,4-difluorophenyl)-2-(4-heptylphenyl)benzoic acid?
The canonical SMILES for 4-(2,4-difluorophenyl)-2-(4-heptylphenyl)benzoic acid is CCCCCCCc1ccc(-c2cc(-c3ccc(F)cc3F)ccc2C(=O)O)cc1.
What is the InChIKey of 4-(2,4-difluorophenyl)-2-(4-heptylphenyl)benzoic acid?
The InChIKey is PNRJGHAPCPTDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2O2/c1-2-3-4-5-6-7-18-8-10-19(11-9-18)24-16-20(12-14-23(24)26(29)30)22-15-13-21(27)17-25(22)28/h8-17H,2-7H2,1H3,(H,29,30).
What are the key properties of 4-(2,4-difluorophenyl)-2-(4-heptylphenyl)benzoic acid?
4-(2,4-difluorophenyl)-2-(4-heptylphenyl)benzoic acid has a molecular weight of 408.49 g/mol, XLogP of 7.51, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-2-(4-heptylphenyl)benzoic acid is sourced from PubChem (CID 158231755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).