2-[4-[(E)-1,2-difluorooct-1-enyl]phenyl]-4-propylbenzoic acid

C24H28F2O2 — CID 22991478

IUPAC2-[4-[(E)-1,2-difluorooct-1-enyl]phenyl]-4-propylbenzoic acid
SMILESCCCCCC/C(F)=C(\F)c1ccc(-c2cc(CCC)ccc2C(=O)O)cc1
InChIInChI=1S/C24H28F2O2/c1-3-5-6-7-9-22(25)23(26)19-13-11-18(12-14-19)21-16-17(8-4-2)10-15-20(21)24(27)28/h10-16H,3-9H2,1-2H3,(H,27,28)/b23-22+
InChIKeyQMORSZGWXAHNEM-GHVJWSGMSA-N
MW386.48 g/mol
LogP7.58
Rot. Bonds10

About 2-[4-[(E)-1,2-difluorooct-1-enyl]phenyl]-4-propylbenzoic acid

2-[4-[(E)-1,2-difluorooct-1-enyl]phenyl]-4-propylbenzoic acid (PubChem CID 22991478) has the molecular formula C24H28F2O2 and a molecular weight of 386.48 g/mol. Its IUPAC name is 2-[4-[(E)-1,2-difluorooct-1-enyl]phenyl]-4-propylbenzoic acid.

Molecular Properties

Compound Name2-[4-[(E)-1,2-difluorooct-1-enyl]phenyl]-4-propylbenzoic acid
PubChem CID22991478
Molecular FormulaC24H28F2O2
Molecular Weight386.48 g/mol
Exact Mass386.21
IUPAC Name2-[4-[(E)-1,2-difluorooct-1-enyl]phenyl]-4-propylbenzoic acid
SMILESCCCCCC/C(F)=C(\F)c1ccc(-c2cc(CCC)ccc2C(=O)O)cc1
InChIInChI=1S/C24H28F2O2/c1-3-5-6-7-9-22(25)23(26)19-13-11-18(12-14-19)21-16-17(8-4-2)10-15-20(21)24(27)28/h10-16H,3-9H2,1-2H3,(H,27,28)/b23-22+
InChIKeyQMORSZGWXAHNEM-GHVJWSGMSA-N
XLogP7.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.48
LogP ≤ 57.58
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

4-[(E)-1,2-difluoronon-1-enyl]-2-(4-nonylphenyl)benzoic acid
CID 70029910
1-[(E)-1,2-difluoronon-1-enyl]-4-(4-nonylphenyl)benzene
CID 70184913
1-[(Z)-1,2-difluoronon-1-enyl]-4-(4-nonylphenyl)benzene
CID 22123920
2-[4-[(E)-1,2-difluorohept-1-enyl]phenyl]-3,4-difluorobenzoic acid
CID 22991441
2-[4-(1,2-difluorohept-1-enyl)phenyl]-3,4-difluorobenzoic acid
CID 70027722
1-decyl-4-[2-[4-[(E)-1,2-difluoronon-1-enyl]phenyl]ethyl]benzene
CID 70029827
4-heptyl-2-[4-(2-methylbutyl)phenyl]benzoic acid
CID 137367489
2-(4-cyano-3-fluorophenyl)-4-pentylbenzoic acid
CID 46864040
4-[2-(2-fluoro-4-pentylphenyl)-4-octylphenyl]benzoic acid
CID 67897290
4-(2,4-difluorophenyl)-2-(4-heptylphenyl)benzoic acid
CID 158231755
4-hexadecyl-2-methylbenzoic acid
CID 57019926
2-fluoro-4-nonylbenzoic acid
CID 57292315

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-1,2-difluorooct-1-enyl]phenyl]-4-propylbenzoic acid?
The IUPAC name of 2-[4-[(E)-1,2-difluorooct-1-enyl]phenyl]-4-propylbenzoic acid (CID 22991478) is 2-[4-[(E)-1,2-difluorooct-1-enyl]phenyl]-4-propylbenzoic acid.
What is the SMILES notation for 2-[4-[(E)-1,2-difluorooct-1-enyl]phenyl]-4-propylbenzoic acid?
The canonical SMILES for 2-[4-[(E)-1,2-difluorooct-1-enyl]phenyl]-4-propylbenzoic acid is CCCCCC/C(F)=C(\F)c1ccc(-c2cc(CCC)ccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(E)-1,2-difluorooct-1-enyl]phenyl]-4-propylbenzoic acid?
The InChIKey is QMORSZGWXAHNEM-GHVJWSGMSA-N. The full InChI is InChI=1S/C24H28F2O2/c1-3-5-6-7-9-22(25)23(26)19-13-11-18(12-14-19)21-16-17(8-4-2)10-15-20(21)24(27)28/h10-16H,3-9H2,1-2H3,(H,27,28)/b23-22+.
What are the key properties of 2-[4-[(E)-1,2-difluorooct-1-enyl]phenyl]-4-propylbenzoic acid?
2-[4-[(E)-1,2-difluorooct-1-enyl]phenyl]-4-propylbenzoic acid has a molecular weight of 386.48 g/mol, XLogP of 7.58, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-1,2-difluorooct-1-enyl]phenyl]-4-propylbenzoic acid is sourced from PubChem (CID 22991478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).