(4-ethyl-3-fluorophenyl) 4-butoxycyclohexane-1-carboxylate

C19H27FO3 — CID 23391220

IUPAC(4-ethyl-3-fluorophenyl) 4-butoxycyclohexane-1-carboxylate
SMILESCCCCOC1CCC(C(=O)Oc2ccc(CC)c(F)c2)CC1
InChIInChI=1S/C19H27FO3/c1-3-5-12-22-16-9-7-15(8-10-16)19(21)23-17-11-6-14(4-2)18(20)13-17/h6,11,13,15-16H,3-5,7-10,12H2,1-2H3
InChIKeyQYHBQZIGNAHOQY-UHFFFAOYSA-N
MW322.42 g/mol
LogP4.67
Rot. Bonds7

About (4-ethyl-3-fluorophenyl) 4-butoxycyclohexane-1-carboxylate

(4-ethyl-3-fluorophenyl) 4-butoxycyclohexane-1-carboxylate (PubChem CID 23391220) has the molecular formula C19H27FO3 and a molecular weight of 322.42 g/mol. Its IUPAC name is (4-ethyl-3-fluorophenyl) 4-butoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-ethyl-3-fluorophenyl) 4-butoxycyclohexane-1-carboxylate
PubChem CID23391220
Molecular FormulaC19H27FO3
Molecular Weight322.42 g/mol
Exact Mass322.19
IUPAC Name(4-ethyl-3-fluorophenyl) 4-butoxycyclohexane-1-carboxylate
SMILESCCCCOC1CCC(C(=O)Oc2ccc(CC)c(F)c2)CC1
InChIInChI=1S/C19H27FO3/c1-3-5-12-22-16-9-7-15(8-10-16)19(21)23-17-11-6-14(4-2)18(20)13-17/h6,11,13,15-16H,3-5,7-10,12H2,1-2H3
InChIKeyQYHBQZIGNAHOQY-UHFFFAOYSA-N
XLogP4.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 54.67
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'}

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Frequently Asked Questions

What is the IUPAC name of (4-ethyl-3-fluorophenyl) 4-butoxycyclohexane-1-carboxylate?
The IUPAC name of (4-ethyl-3-fluorophenyl) 4-butoxycyclohexane-1-carboxylate (CID 23391220) is (4-ethyl-3-fluorophenyl) 4-butoxycyclohexane-1-carboxylate.
What is the SMILES notation for (4-ethyl-3-fluorophenyl) 4-butoxycyclohexane-1-carboxylate?
The canonical SMILES for (4-ethyl-3-fluorophenyl) 4-butoxycyclohexane-1-carboxylate is CCCCOC1CCC(C(=O)Oc2ccc(CC)c(F)c2)CC1.
What is the InChIKey of (4-ethyl-3-fluorophenyl) 4-butoxycyclohexane-1-carboxylate?
The InChIKey is QYHBQZIGNAHOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FO3/c1-3-5-12-22-16-9-7-15(8-10-16)19(21)23-17-11-6-14(4-2)18(20)13-17/h6,11,13,15-16H,3-5,7-10,12H2,1-2H3.
What are the key properties of (4-ethyl-3-fluorophenyl) 4-butoxycyclohexane-1-carboxylate?
(4-ethyl-3-fluorophenyl) 4-butoxycyclohexane-1-carboxylate has a molecular weight of 322.42 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-3-fluorophenyl) 4-butoxycyclohexane-1-carboxylate is sourced from PubChem (CID 23391220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).