4-(2-cyanophenyl)-4-[4-(ethoxymethyl)cyclohexyl]-3-fluorocyclohexa-2,5-diene-1-carboxylic acid

C23H26FNO3 — CID 70262927

IUPAC4-(2-cyanophenyl)-4-[4-(ethoxymethyl)cyclohexyl]-3-fluorocyclohexa-2,5-diene-1-carboxylic acid
SMILESCCOCC1CCC(C2(c3ccccc3C#N)C=CC(C(=O)O)C=C2F)CC1
InChIInChI=1S/C23H26FNO3/c1-2-28-15-16-7-9-19(10-8-16)23(20-6-4-3-5-18(20)14-25)12-11-17(22(26)27)13-21(23)24/h3-6,11-13,16-17,19H,2,7-10,15H2,1H3,(H,26,27)
InChIKeyCJHPXFPOIXYTQL-UHFFFAOYSA-N
MW383.46 g/mol
LogP4.76
Rot. Bonds6

About 4-(2-cyanophenyl)-4-[4-(ethoxymethyl)cyclohexyl]-3-fluorocyclohexa-2,5-diene-1-carboxylic acid

4-(2-cyanophenyl)-4-[4-(ethoxymethyl)cyclohexyl]-3-fluorocyclohexa-2,5-diene-1-carboxylic acid (PubChem CID 70262927) has the molecular formula C23H26FNO3 and a molecular weight of 383.46 g/mol. Its IUPAC name is 4-(2-cyanophenyl)-4-[4-(ethoxymethyl)cyclohexyl]-3-fluorocyclohexa-2,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-cyanophenyl)-4-[4-(ethoxymethyl)cyclohexyl]-3-fluorocyclohexa-2,5-diene-1-carboxylic acid
PubChem CID70262927
Molecular FormulaC23H26FNO3
Molecular Weight383.46 g/mol
Exact Mass383.19
IUPAC Name4-(2-cyanophenyl)-4-[4-(ethoxymethyl)cyclohexyl]-3-fluorocyclohexa-2,5-diene-1-carboxylic acid
SMILESCCOCC1CCC(C2(c3ccccc3C#N)C=CC(C(=O)O)C=C2F)CC1
InChIInChI=1S/C23H26FNO3/c1-2-28-15-16-7-9-19(10-8-16)23(20-6-4-3-5-18(20)14-25)12-11-17(22(26)27)13-21(23)24/h3-6,11-13,16-17,19H,2,7-10,15H2,1H3,(H,26,27)
InChIKeyCJHPXFPOIXYTQL-UHFFFAOYSA-N
XLogP4.76
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-cyanophenyl)-3-fluoro-4-(4-pentylcyclohexyl)cyclohexa-2,5-diene-1-carboxylic acid
CID 67659368
4-(2-cyanophenyl)-4-(ethoxymethyl)-3-fluorocyclohexa-2,5-diene-1-carboxylic acid
CID 70260128
4-(4-but-3-enylcyclohexyl)-4-cyano-3-(2-fluorophenyl)cyclohexa-2,5-diene-1-carboxylic acid
CID 67791484
4-decanoyloxy-3-fluoro-4-(2-propoxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid
CID 70301142
2-(1-acetylcyclopropyl)benzonitrile
CID 117047181
ethylcyclopropane;2-(trifluoromethyl)benzonitrile
CID 157032231
tert-butyl 3-(2-cyanophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957827
4-(2-butoxyphenyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid
CID 23171707
2-(2-cyanophenoxy)-N-cyclopropyl-N-ethylacetamide
CID 43243362
2-(4-ethylcyclohexyl)benzonitrile
CID 56626260
1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid
CID 114430650
N-(2-cyanophenyl)-2-(cyclopropylmethoxy)propanamide
CID 43188643

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanophenyl)-4-[4-(ethoxymethyl)cyclohexyl]-3-fluorocyclohexa-2,5-diene-1-carboxylic acid?
The IUPAC name of 4-(2-cyanophenyl)-4-[4-(ethoxymethyl)cyclohexyl]-3-fluorocyclohexa-2,5-diene-1-carboxylic acid (CID 70262927) is 4-(2-cyanophenyl)-4-[4-(ethoxymethyl)cyclohexyl]-3-fluorocyclohexa-2,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-(2-cyanophenyl)-4-[4-(ethoxymethyl)cyclohexyl]-3-fluorocyclohexa-2,5-diene-1-carboxylic acid?
The canonical SMILES for 4-(2-cyanophenyl)-4-[4-(ethoxymethyl)cyclohexyl]-3-fluorocyclohexa-2,5-diene-1-carboxylic acid is CCOCC1CCC(C2(c3ccccc3C#N)C=CC(C(=O)O)C=C2F)CC1.
What is the InChIKey of 4-(2-cyanophenyl)-4-[4-(ethoxymethyl)cyclohexyl]-3-fluorocyclohexa-2,5-diene-1-carboxylic acid?
The InChIKey is CJHPXFPOIXYTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO3/c1-2-28-15-16-7-9-19(10-8-16)23(20-6-4-3-5-18(20)14-25)12-11-17(22(26)27)13-21(23)24/h3-6,11-13,16-17,19H,2,7-10,15H2,1H3,(H,26,27).
What are the key properties of 4-(2-cyanophenyl)-4-[4-(ethoxymethyl)cyclohexyl]-3-fluorocyclohexa-2,5-diene-1-carboxylic acid?
4-(2-cyanophenyl)-4-[4-(ethoxymethyl)cyclohexyl]-3-fluorocyclohexa-2,5-diene-1-carboxylic acid has a molecular weight of 383.46 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanophenyl)-4-[4-(ethoxymethyl)cyclohexyl]-3-fluorocyclohexa-2,5-diene-1-carboxylic acid is sourced from PubChem (CID 70262927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).