4-[(E)-1,2-difluoronon-1-enyl]-2-(4-nonylphenyl)benzoic acid

C31H42F2O2 — CID 70029910

IUPAC4-[(E)-1,2-difluoronon-1-enyl]-2-(4-nonylphenyl)benzoic acid
SMILESCCCCCCCCCc1ccc(-c2cc(/C(F)=C(\F)CCCCCCC)ccc2C(=O)O)cc1
InChIInChI=1S/C31H42F2O2/c1-3-5-7-9-10-12-13-15-24-17-19-25(20-18-24)28-23-26(21-22-27(28)31(34)35)30(33)29(32)16-14-11-8-6-4-2/h17-23H,3-16H2,1-2H3,(H,34,35)/b30-29+
InChIKeyWAADXFJBZCJKNC-QVIHXGFCSA-N
MW484.67 g/mol
LogP10.31
Rot. Bonds17

About 4-[(E)-1,2-difluoronon-1-enyl]-2-(4-nonylphenyl)benzoic acid

4-[(E)-1,2-difluoronon-1-enyl]-2-(4-nonylphenyl)benzoic acid (PubChem CID 70029910) has the molecular formula C31H42F2O2 and a molecular weight of 484.67 g/mol. Its IUPAC name is 4-[(E)-1,2-difluoronon-1-enyl]-2-(4-nonylphenyl)benzoic acid.

Molecular Properties

Compound Name4-[(E)-1,2-difluoronon-1-enyl]-2-(4-nonylphenyl)benzoic acid
PubChem CID70029910
Molecular FormulaC31H42F2O2
Molecular Weight484.67 g/mol
Exact Mass484.32
IUPAC Name4-[(E)-1,2-difluoronon-1-enyl]-2-(4-nonylphenyl)benzoic acid
SMILESCCCCCCCCCc1ccc(-c2cc(/C(F)=C(\F)CCCCCCC)ccc2C(=O)O)cc1
InChIInChI=1S/C31H42F2O2/c1-3-5-7-9-10-12-13-15-24-17-19-25(20-18-24)28-23-26(21-22-27(28)31(34)35)30(33)29(32)16-14-11-8-6-4-2/h17-23H,3-16H2,1-2H3,(H,34,35)/b30-29+
InChIKeyWAADXFJBZCJKNC-QVIHXGFCSA-N
XLogP10.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.67
LogP ≤ 510.31
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-[(E)-1,2-difluorooct-1-enyl]phenyl]-4-propylbenzoic acid
CID 22991478
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
1-decyl-4-[2-[4-[(E)-1,2-difluoronon-1-enyl]phenyl]ethyl]benzene
CID 70029827
4-(2,4-difluorophenyl)-2-(4-heptylphenyl)benzoic acid
CID 158231755
4-(4-nonylphenoxy)carbonyl-3-(4-nonylphenyl)benzoic acid
CID 135326379
2-(4-octylphenyl)benzoic acid
CID 23035037
4-pentoxy-2-(4-pentylphenyl)benzoic acid
CID 67863047
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
4-heptyl-2-[4-(2-methylbutyl)phenyl]benzoic acid
CID 137367489
4-(4-dodecylphenyl)benzoic acid
CID 3092136

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1,2-difluoronon-1-enyl]-2-(4-nonylphenyl)benzoic acid?
The IUPAC name of 4-[(E)-1,2-difluoronon-1-enyl]-2-(4-nonylphenyl)benzoic acid (CID 70029910) is 4-[(E)-1,2-difluoronon-1-enyl]-2-(4-nonylphenyl)benzoic acid.
What is the SMILES notation for 4-[(E)-1,2-difluoronon-1-enyl]-2-(4-nonylphenyl)benzoic acid?
The canonical SMILES for 4-[(E)-1,2-difluoronon-1-enyl]-2-(4-nonylphenyl)benzoic acid is CCCCCCCCCc1ccc(-c2cc(/C(F)=C(\F)CCCCCCC)ccc2C(=O)O)cc1.
What is the InChIKey of 4-[(E)-1,2-difluoronon-1-enyl]-2-(4-nonylphenyl)benzoic acid?
The InChIKey is WAADXFJBZCJKNC-QVIHXGFCSA-N. The full InChI is InChI=1S/C31H42F2O2/c1-3-5-7-9-10-12-13-15-24-17-19-25(20-18-24)28-23-26(21-22-27(28)31(34)35)30(33)29(32)16-14-11-8-6-4-2/h17-23H,3-16H2,1-2H3,(H,34,35)/b30-29+.
What are the key properties of 4-[(E)-1,2-difluoronon-1-enyl]-2-(4-nonylphenyl)benzoic acid?
4-[(E)-1,2-difluoronon-1-enyl]-2-(4-nonylphenyl)benzoic acid has a molecular weight of 484.67 g/mol, XLogP of 10.31, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1,2-difluoronon-1-enyl]-2-(4-nonylphenyl)benzoic acid is sourced from PubChem (CID 70029910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).