[3-fluoro-4-(methylideneamino)phenyl] 4-(4-pentylcyclohexyl)benzoate

C25H30FNO2 — CID 22089413

IUPAC[3-fluoro-4-(methylideneamino)phenyl] 4-(4-pentylcyclohexyl)benzoate
SMILESC=Nc1ccc(OC(=O)c2ccc(C3CCC(CCCCC)CC3)cc2)cc1F
InChIInChI=1S/C25H30FNO2/c1-3-4-5-6-18-7-9-19(10-8-18)20-11-13-21(14-12-20)25(28)29-22-15-16-24(27-2)23(26)17-22/h11-19H,2-10H2,1H3
InChIKeyZUGAHKOKTCHAGD-UHFFFAOYSA-N
MW395.52 g/mol
LogP7.23
Rot. Bonds8

About [3-fluoro-4-(methylideneamino)phenyl] 4-(4-pentylcyclohexyl)benzoate

[3-fluoro-4-(methylideneamino)phenyl] 4-(4-pentylcyclohexyl)benzoate (PubChem CID 22089413) has the molecular formula C25H30FNO2 and a molecular weight of 395.52 g/mol. Its IUPAC name is [3-fluoro-4-(methylideneamino)phenyl] 4-(4-pentylcyclohexyl)benzoate.

Molecular Properties

Compound Name[3-fluoro-4-(methylideneamino)phenyl] 4-(4-pentylcyclohexyl)benzoate
PubChem CID22089413
Molecular FormulaC25H30FNO2
Molecular Weight395.52 g/mol
Exact Mass395.23
IUPAC Name[3-fluoro-4-(methylideneamino)phenyl] 4-(4-pentylcyclohexyl)benzoate
SMILESC=Nc1ccc(OC(=O)c2ccc(C3CCC(CCCCC)CC3)cc2)cc1F
InChIInChI=1S/C25H30FNO2/c1-3-4-5-6-18-7-9-19(10-8-18)20-11-13-21(14-12-20)25(28)29-22-15-16-24(27-2)23(26)17-22/h11-19H,2-10H2,1H3
InChIKeyZUGAHKOKTCHAGD-UHFFFAOYSA-N
XLogP7.23
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.52
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-fluoro-4-(methylideneamino)phenyl] 4-(4-pentylcyclohexyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 142331705
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
(4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate
CID 173376277
[4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate
CID 71345427
[4-(4-nonylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 19436249
[4-(4-cyano-3-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)benzoate
CID 102413899
[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
CID 23334690
(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653
(5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-(4-pentylcyclohexyl)benzoate
CID 139951924
(3-fluoro-4-propylphenyl) 4-[(Z)-4-[4-(4-butylcyclohexyl)phenyl]but-2-enyl]benzoate
CID 59870187
(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
(3,4,5-trifluorophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 22941168

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(methylideneamino)phenyl] 4-(4-pentylcyclohexyl)benzoate?
The IUPAC name of [3-fluoro-4-(methylideneamino)phenyl] 4-(4-pentylcyclohexyl)benzoate (CID 22089413) is [3-fluoro-4-(methylideneamino)phenyl] 4-(4-pentylcyclohexyl)benzoate.
What is the SMILES notation for [3-fluoro-4-(methylideneamino)phenyl] 4-(4-pentylcyclohexyl)benzoate?
The canonical SMILES for [3-fluoro-4-(methylideneamino)phenyl] 4-(4-pentylcyclohexyl)benzoate is C=Nc1ccc(OC(=O)c2ccc(C3CCC(CCCCC)CC3)cc2)cc1F.
What is the InChIKey of [3-fluoro-4-(methylideneamino)phenyl] 4-(4-pentylcyclohexyl)benzoate?
The InChIKey is ZUGAHKOKTCHAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FNO2/c1-3-4-5-6-18-7-9-19(10-8-18)20-11-13-21(14-12-20)25(28)29-22-15-16-24(27-2)23(26)17-22/h11-19H,2-10H2,1H3.
What are the key properties of [3-fluoro-4-(methylideneamino)phenyl] 4-(4-pentylcyclohexyl)benzoate?
[3-fluoro-4-(methylideneamino)phenyl] 4-(4-pentylcyclohexyl)benzoate has a molecular weight of 395.52 g/mol, XLogP of 7.23, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(methylideneamino)phenyl] 4-(4-pentylcyclohexyl)benzoate is sourced from PubChem (CID 22089413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).