4-(2-cyanophenyl)-3-fluoro-4-(4-pentylcyclohexyl)cyclohexa-2,5-diene-1-carboxylic acid

C25H30FNO2 — CID 67659368

IUPAC4-(2-cyanophenyl)-3-fluoro-4-(4-pentylcyclohexyl)cyclohexa-2,5-diene-1-carboxylic acid
SMILESCCCCCC1CCC(C2(c3ccccc3C#N)C=CC(C(=O)O)C=C2F)CC1
InChIInChI=1S/C25H30FNO2/c1-2-3-4-7-18-10-12-21(13-11-18)25(22-9-6-5-8-20(22)17-27)15-14-19(24(28)29)16-23(25)26/h5-6,8-9,14-16,18-19,21H,2-4,7,10-13H2,1H3,(H,28,29)
InChIKeySDZPNVWOPBVUIF-UHFFFAOYSA-N
MW395.52 g/mol
LogP6.31
Rot. Bonds7

About 4-(2-cyanophenyl)-3-fluoro-4-(4-pentylcyclohexyl)cyclohexa-2,5-diene-1-carboxylic acid

4-(2-cyanophenyl)-3-fluoro-4-(4-pentylcyclohexyl)cyclohexa-2,5-diene-1-carboxylic acid (PubChem CID 67659368) has the molecular formula C25H30FNO2 and a molecular weight of 395.52 g/mol. Its IUPAC name is 4-(2-cyanophenyl)-3-fluoro-4-(4-pentylcyclohexyl)cyclohexa-2,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-cyanophenyl)-3-fluoro-4-(4-pentylcyclohexyl)cyclohexa-2,5-diene-1-carboxylic acid
PubChem CID67659368
Molecular FormulaC25H30FNO2
Molecular Weight395.52 g/mol
Exact Mass395.23
IUPAC Name4-(2-cyanophenyl)-3-fluoro-4-(4-pentylcyclohexyl)cyclohexa-2,5-diene-1-carboxylic acid
SMILESCCCCCC1CCC(C2(c3ccccc3C#N)C=CC(C(=O)O)C=C2F)CC1
InChIInChI=1S/C25H30FNO2/c1-2-3-4-7-18-10-12-21(13-11-18)25(22-9-6-5-8-20(22)17-27)15-14-19(24(28)29)16-23(25)26/h5-6,8-9,14-16,18-19,21H,2-4,7,10-13H2,1H3,(H,28,29)
InChIKeySDZPNVWOPBVUIF-UHFFFAOYSA-N
XLogP6.31
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.52
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanophenyl)-3-fluoro-4-(4-pentylcyclohexyl)cyclohexa-2,5-diene-1-carboxylic acid?
The IUPAC name of 4-(2-cyanophenyl)-3-fluoro-4-(4-pentylcyclohexyl)cyclohexa-2,5-diene-1-carboxylic acid (CID 67659368) is 4-(2-cyanophenyl)-3-fluoro-4-(4-pentylcyclohexyl)cyclohexa-2,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-(2-cyanophenyl)-3-fluoro-4-(4-pentylcyclohexyl)cyclohexa-2,5-diene-1-carboxylic acid?
The canonical SMILES for 4-(2-cyanophenyl)-3-fluoro-4-(4-pentylcyclohexyl)cyclohexa-2,5-diene-1-carboxylic acid is CCCCCC1CCC(C2(c3ccccc3C#N)C=CC(C(=O)O)C=C2F)CC1.
What is the InChIKey of 4-(2-cyanophenyl)-3-fluoro-4-(4-pentylcyclohexyl)cyclohexa-2,5-diene-1-carboxylic acid?
The InChIKey is SDZPNVWOPBVUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FNO2/c1-2-3-4-7-18-10-12-21(13-11-18)25(22-9-6-5-8-20(22)17-27)15-14-19(24(28)29)16-23(25)26/h5-6,8-9,14-16,18-19,21H,2-4,7,10-13H2,1H3,(H,28,29).
What are the key properties of 4-(2-cyanophenyl)-3-fluoro-4-(4-pentylcyclohexyl)cyclohexa-2,5-diene-1-carboxylic acid?
4-(2-cyanophenyl)-3-fluoro-4-(4-pentylcyclohexyl)cyclohexa-2,5-diene-1-carboxylic acid has a molecular weight of 395.52 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanophenyl)-3-fluoro-4-(4-pentylcyclohexyl)cyclohexa-2,5-diene-1-carboxylic acid is sourced from PubChem (CID 67659368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).