(3-fluoro-4-propoxyphenyl) 4-ethylcyclohexane-1-carboxylate

C18H25FO3 — CID 23391187

IUPAC(3-fluoro-4-propoxyphenyl) 4-ethylcyclohexane-1-carboxylate
SMILESCCCOc1ccc(OC(=O)C2CCC(CC)CC2)cc1F
InChIInChI=1S/C18H25FO3/c1-3-11-21-17-10-9-15(12-16(17)19)22-18(20)14-7-5-13(4-2)6-8-14/h9-10,12-14H,3-8,11H2,1-2H3
InChIKeyVUWBNZBMBUTOEG-UHFFFAOYSA-N
MW308.39 g/mol
LogP4.74
Rot. Bonds6

About (3-fluoro-4-propoxyphenyl) 4-ethylcyclohexane-1-carboxylate

(3-fluoro-4-propoxyphenyl) 4-ethylcyclohexane-1-carboxylate (PubChem CID 23391187) has the molecular formula C18H25FO3 and a molecular weight of 308.39 g/mol. Its IUPAC name is (3-fluoro-4-propoxyphenyl) 4-ethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(3-fluoro-4-propoxyphenyl) 4-ethylcyclohexane-1-carboxylate
PubChem CID23391187
Molecular FormulaC18H25FO3
Molecular Weight308.39 g/mol
Exact Mass308.18
IUPAC Name(3-fluoro-4-propoxyphenyl) 4-ethylcyclohexane-1-carboxylate
SMILESCCCOc1ccc(OC(=O)C2CCC(CC)CC2)cc1F
InChIInChI=1S/C18H25FO3/c1-3-11-21-17-10-9-15(12-16(17)19)22-18(20)14-7-5-13(4-2)6-8-14/h9-10,12-14H,3-8,11H2,1-2H3
InChIKeyVUWBNZBMBUTOEG-UHFFFAOYSA-N
XLogP4.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-3-fluorophenyl) 4-ethylcyclohexane-1-carboxylate
CID 50999313
[3,5-difluoro-4-(trifluoromethyl)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 54148519
pentakis((3-fluoro-4-sulfanylphenyl) 4-propylcyclohexane-1-carboxylate);pentahydrofluoride
CID 173376037
(3-fluoro-4-methylphenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139868816
(3-fluoro-4-prop-2-enoxyphenyl) 4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139868375
[4-(difluoromethoxy)-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate
CID 20591362
[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl] 4-ethylcyclohexane-1-carboxylate
CID 54263129
(2-fluoro-4-prop-2-enoxyphenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139866201
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate
CID 70173581
phenyl 4-ethylcyclohexane-1-carboxylate
CID 53401345
(4-prop-2-enoxyphenyl) 4-ethylcyclohexane-1-carboxylate
CID 15218955
(2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate
CID 139638411

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-propoxyphenyl) 4-ethylcyclohexane-1-carboxylate?
The IUPAC name of (3-fluoro-4-propoxyphenyl) 4-ethylcyclohexane-1-carboxylate (CID 23391187) is (3-fluoro-4-propoxyphenyl) 4-ethylcyclohexane-1-carboxylate.
What is the SMILES notation for (3-fluoro-4-propoxyphenyl) 4-ethylcyclohexane-1-carboxylate?
The canonical SMILES for (3-fluoro-4-propoxyphenyl) 4-ethylcyclohexane-1-carboxylate is CCCOc1ccc(OC(=O)C2CCC(CC)CC2)cc1F.
What is the InChIKey of (3-fluoro-4-propoxyphenyl) 4-ethylcyclohexane-1-carboxylate?
The InChIKey is VUWBNZBMBUTOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FO3/c1-3-11-21-17-10-9-15(12-16(17)19)22-18(20)14-7-5-13(4-2)6-8-14/h9-10,12-14H,3-8,11H2,1-2H3.
What are the key properties of (3-fluoro-4-propoxyphenyl) 4-ethylcyclohexane-1-carboxylate?
(3-fluoro-4-propoxyphenyl) 4-ethylcyclohexane-1-carboxylate has a molecular weight of 308.39 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-propoxyphenyl) 4-ethylcyclohexane-1-carboxylate is sourced from PubChem (CID 23391187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).