(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate

C25H38F2O3 — CID 19103478

IUPAC(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCCCOc1ccc(OC(=O)C2CCC(CCCCC)CC2)c(F)c1F
InChIInChI=1S/C25H38F2O3/c1-3-5-7-8-10-18-29-21-16-17-22(24(27)23(21)26)30-25(28)20-14-12-19(13-15-20)11-9-6-4-2/h16-17,19-20H,3-15,18H2,1-2H3
InChIKeyGKSMPRBVFSEXLA-UHFFFAOYSA-N
MW424.57 g/mol
LogP7.61
Rot. Bonds13

About (2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate

(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate (PubChem CID 19103478) has the molecular formula C25H38F2O3 and a molecular weight of 424.57 g/mol. Its IUPAC name is (2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate
PubChem CID19103478
Molecular FormulaC25H38F2O3
Molecular Weight424.57 g/mol
Exact Mass424.28
IUPAC Name(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCCCOc1ccc(OC(=O)C2CCC(CCCCC)CC2)c(F)c1F
InChIInChI=1S/C25H38F2O3/c1-3-5-7-8-10-18-29-21-16-17-22(24(27)23(21)26)30-25(28)20-14-12-19(13-15-20)11-9-6-4-2/h16-17,19-20H,3-15,18H2,1-2H3
InChIKeyGKSMPRBVFSEXLA-UHFFFAOYSA-N
XLogP7.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate 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

(2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate
CID 19103489
[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
CID 19792982
[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
CID 19793037
[2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate
CID 70398741
[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 19767216
(2,3-difluoro-4-pentylphenyl) 4-octylcyclohexane-1-carboxylate
CID 19103628
(4-ethoxy-2,3-difluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-ethoxy-2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate
CID 158417917
[2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 90161481
(4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23051994
[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 88997781
[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-pentoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 57162710
2,3-difluoro-1-hexoxy-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 19103474

Frequently Asked Questions

What is the IUPAC name of (2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate?
The IUPAC name of (2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate (CID 19103478) is (2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate.
What is the SMILES notation for (2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate?
The canonical SMILES for (2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate is CCCCCCCOc1ccc(OC(=O)C2CCC(CCCCC)CC2)c(F)c1F.
What is the InChIKey of (2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate?
The InChIKey is GKSMPRBVFSEXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38F2O3/c1-3-5-7-8-10-18-29-21-16-17-22(24(27)23(21)26)30-25(28)20-14-12-19(13-15-20)11-9-6-4-2/h16-17,19-20H,3-15,18H2,1-2H3.
What are the key properties of (2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate?
(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate has a molecular weight of 424.57 g/mol, XLogP of 7.61, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 19103478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).