2-(4-cyano-3-fluorophenyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzoic acid

C23H22FNO2 — CID 67915187

IUPAC2-(4-cyano-3-fluorophenyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzoic acid
SMILESC/C=C/C1CCC(c2ccc(C(=O)O)c(-c3ccc(C#N)c(F)c3)c2)CC1
InChIInChI=1S/C23H22FNO2/c1-2-3-15-4-6-16(7-5-15)17-10-11-20(23(26)27)21(12-17)18-8-9-19(14-25)22(24)13-18/h2-3,8-13,15-16H,4-7H2,1H3,(H,26,27)/b3-2+
InChIKeyRLWBHTMXBPRTLX-NSCUHMNNSA-N
MW363.43 g/mol
LogP5.91
Rot. Bonds4

About 2-(4-cyano-3-fluorophenyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzoic acid

2-(4-cyano-3-fluorophenyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzoic acid (PubChem CID 67915187) has the molecular formula C23H22FNO2 and a molecular weight of 363.43 g/mol. Its IUPAC name is 2-(4-cyano-3-fluorophenyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzoic acid.

Molecular Properties

Compound Name2-(4-cyano-3-fluorophenyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzoic acid
PubChem CID67915187
Molecular FormulaC23H22FNO2
Molecular Weight363.43 g/mol
Exact Mass363.16
IUPAC Name2-(4-cyano-3-fluorophenyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzoic acid
SMILESC/C=C/C1CCC(c2ccc(C(=O)O)c(-c3ccc(C#N)c(F)c3)c2)CC1
InChIInChI=1S/C23H22FNO2/c1-2-3-15-4-6-16(7-5-15)17-10-11-20(23(26)27)21(12-17)18-8-9-19(14-25)22(24)13-18/h2-3,8-13,15-16H,4-7H2,1H3,(H,26,27)/b3-2+
InChIKeyRLWBHTMXBPRTLX-NSCUHMNNSA-N
XLogP5.91
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.43
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-3-fluorophenyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzoic acid?
The IUPAC name of 2-(4-cyano-3-fluorophenyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzoic acid (CID 67915187) is 2-(4-cyano-3-fluorophenyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzoic acid.
What is the SMILES notation for 2-(4-cyano-3-fluorophenyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzoic acid?
The canonical SMILES for 2-(4-cyano-3-fluorophenyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzoic acid is C/C=C/C1CCC(c2ccc(C(=O)O)c(-c3ccc(C#N)c(F)c3)c2)CC1.
What is the InChIKey of 2-(4-cyano-3-fluorophenyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzoic acid?
The InChIKey is RLWBHTMXBPRTLX-NSCUHMNNSA-N. The full InChI is InChI=1S/C23H22FNO2/c1-2-3-15-4-6-16(7-5-15)17-10-11-20(23(26)27)21(12-17)18-8-9-19(14-25)22(24)13-18/h2-3,8-13,15-16H,4-7H2,1H3,(H,26,27)/b3-2+.
What are the key properties of 2-(4-cyano-3-fluorophenyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzoic acid?
2-(4-cyano-3-fluorophenyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzoic acid has a molecular weight of 363.43 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-3-fluorophenyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzoic acid is sourced from PubChem (CID 67915187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).