(4-ethoxy-2,3-difluorophenyl) 4-[4-(5-fluorohex-4-enyl)cyclohexyl]benzoate

C27H31F3O3 — CID 123349918

IUPAC(4-ethoxy-2,3-difluorophenyl) 4-[4-(5-fluorohex-4-enyl)cyclohexyl]benzoate
SMILESCCOc1ccc(OC(=O)c2ccc(C3CCC(CCCC=C(C)F)CC3)cc2)c(F)c1F
InChIInChI=1S/C27H31F3O3/c1-3-32-23-16-17-24(26(30)25(23)29)33-27(31)22-14-12-21(13-15-22)20-10-8-19(9-11-20)7-5-4-6-18(2)28/h6,12-17,19-20H,3-5,7-11H2,1-2H3
InChIKeyAPQLFDQVCWHLKR-UHFFFAOYSA-N
MW460.54 g/mol
LogP7.90
Rot. Bonds9

About (4-ethoxy-2,3-difluorophenyl) 4-[4-(5-fluorohex-4-enyl)cyclohexyl]benzoate

(4-ethoxy-2,3-difluorophenyl) 4-[4-(5-fluorohex-4-enyl)cyclohexyl]benzoate (PubChem CID 123349918) has the molecular formula C27H31F3O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is (4-ethoxy-2,3-difluorophenyl) 4-[4-(5-fluorohex-4-enyl)cyclohexyl]benzoate.

Molecular Properties

Compound Name(4-ethoxy-2,3-difluorophenyl) 4-[4-(5-fluorohex-4-enyl)cyclohexyl]benzoate
PubChem CID123349918
Molecular FormulaC27H31F3O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name(4-ethoxy-2,3-difluorophenyl) 4-[4-(5-fluorohex-4-enyl)cyclohexyl]benzoate
SMILESCCOc1ccc(OC(=O)c2ccc(C3CCC(CCCC=C(C)F)CC3)cc2)c(F)c1F
InChIInChI=1S/C27H31F3O3/c1-3-32-23-16-17-24(26(30)25(23)29)33-27(31)22-14-12-21(13-15-22)20-10-8-19(9-11-20)7-5-4-6-18(2)28/h6,12-17,19-20H,3-5,7-11H2,1-2H3
InChIKeyAPQLFDQVCWHLKR-UHFFFAOYSA-N
XLogP7.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 57.90
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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Related Compounds

(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)benzoate
CID 19103692
2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]phenyl]-5-(5-fluorohex-4-enyl)oxane
CID 123272971
2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]phenyl]-5-[(Z)-5-fluorohex-4-enyl]oxane
CID 118316695
(2,6-difluoro-3-pyridinyl) 4-(4-butylcyclohexyl)benzoate
CID 19765607
1-ethoxy-2,3-difluoro-4-[[4-[4-(4-propylcyclohexyl)phenyl]cyclohexyl]methoxy]benzene
CID 154607154
1-[[4-[4-(4-but-3-enylcyclohexyl)phenyl]cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene
CID 154607274
(2,3-difluoro-4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 139866590
[4-fluoro-2-[4-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]benzoyl]oxyphenyl] 4-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]benzoate
CID 18979607
[4-(2,3-difluoro-4-methylphenyl)cyclohexyl] 4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]benzoate
CID 58453622
(2,5,6-trifluoro-3-pyridinyl) 4-(4-propylcyclohexyl)benzoate
CID 23190581
(4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 142331705
[4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate
CID 71345427

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-2,3-difluorophenyl) 4-[4-(5-fluorohex-4-enyl)cyclohexyl]benzoate?
The IUPAC name of (4-ethoxy-2,3-difluorophenyl) 4-[4-(5-fluorohex-4-enyl)cyclohexyl]benzoate (CID 123349918) is (4-ethoxy-2,3-difluorophenyl) 4-[4-(5-fluorohex-4-enyl)cyclohexyl]benzoate.
What is the SMILES notation for (4-ethoxy-2,3-difluorophenyl) 4-[4-(5-fluorohex-4-enyl)cyclohexyl]benzoate?
The canonical SMILES for (4-ethoxy-2,3-difluorophenyl) 4-[4-(5-fluorohex-4-enyl)cyclohexyl]benzoate is CCOc1ccc(OC(=O)c2ccc(C3CCC(CCCC=C(C)F)CC3)cc2)c(F)c1F.
What is the InChIKey of (4-ethoxy-2,3-difluorophenyl) 4-[4-(5-fluorohex-4-enyl)cyclohexyl]benzoate?
The InChIKey is APQLFDQVCWHLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3O3/c1-3-32-23-16-17-24(26(30)25(23)29)33-27(31)22-14-12-21(13-15-22)20-10-8-19(9-11-20)7-5-4-6-18(2)28/h6,12-17,19-20H,3-5,7-11H2,1-2H3.
What are the key properties of (4-ethoxy-2,3-difluorophenyl) 4-[4-(5-fluorohex-4-enyl)cyclohexyl]benzoate?
(4-ethoxy-2,3-difluorophenyl) 4-[4-(5-fluorohex-4-enyl)cyclohexyl]benzoate has a molecular weight of 460.54 g/mol, XLogP of 7.90, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-2,3-difluorophenyl) 4-[4-(5-fluorohex-4-enyl)cyclohexyl]benzoate is sourced from PubChem (CID 123349918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).