(4-ethoxy-2-fluorophenyl) 4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate

C31H33F3O4 — CID 89430944

IUPAC(4-ethoxy-2-fluorophenyl) 4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate
SMILESCCCCOc1ccc(-c2ccc(C3CCC(C(=O)Oc4ccc(OCC)cc4F)CC3)c(F)c2F)cc1
InChIInChI=1S/C31H33F3O4/c1-3-5-18-37-23-12-10-21(11-13-23)26-16-15-25(29(33)30(26)34)20-6-8-22(9-7-20)31(35)38-28-17-14-24(36-4-2)19-27(28)32/h10-17,19-20,22H,3-9,18H2,1-2H3
InChIKeyWURCFWGSTXGZEC-UHFFFAOYSA-N
MW526.60 g/mol
LogP8.23
Rot. Bonds10

About (4-ethoxy-2-fluorophenyl) 4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate

(4-ethoxy-2-fluorophenyl) 4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate (PubChem CID 89430944) has the molecular formula C31H33F3O4 and a molecular weight of 526.60 g/mol. Its IUPAC name is (4-ethoxy-2-fluorophenyl) 4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-ethoxy-2-fluorophenyl) 4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate
PubChem CID89430944
Molecular FormulaC31H33F3O4
Molecular Weight526.60 g/mol
Exact Mass526.23
IUPAC Name(4-ethoxy-2-fluorophenyl) 4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate
SMILESCCCCOc1ccc(-c2ccc(C3CCC(C(=O)Oc4ccc(OCC)cc4F)CC3)c(F)c2F)cc1
InChIInChI=1S/C31H33F3O4/c1-3-5-18-37-23-12-10-21(11-13-23)26-16-15-25(29(33)30(26)34)20-6-8-22(9-7-20)31(35)38-28-17-14-24(36-4-2)19-27(28)32/h10-17,19-20,22H,3-9,18H2,1-2H3
InChIKeyWURCFWGSTXGZEC-UHFFFAOYSA-N
XLogP8.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.60
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-butoxyphenyl)-2,3-difluorophenyl] 4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate
CID 89430104
(2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate
CID 89430790
[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 143777057
1-[4-[(4-but-3-enoxy-2-fluorophenoxy)methyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89431099
4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexan-1-one
CID 89429555
[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenyl] cyclohexanecarboxylate
CID 141271545
[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl] 4-(2,3-difluoro-4-propylphenyl)cyclohexane-1-carboxylate
CID 88856422
(2-fluoro-4-prop-2-enoxyphenyl) 4-[2,3-difluoro-4-(4-hydroxycyclohexyl)phenyl]cyclohexane-1-carboxylate
CID 163427042
[3-fluoro-4-(oxiran-2-yl)phenyl] 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylate
CID 88964109
(2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate
CID 89430914
1-ethoxy-4-[4-[[4-(4-ethoxyphenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorobenzene
CID 89430115
[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 88997781

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-2-fluorophenyl) 4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate?
The IUPAC name of (4-ethoxy-2-fluorophenyl) 4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate (CID 89430944) is (4-ethoxy-2-fluorophenyl) 4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (4-ethoxy-2-fluorophenyl) 4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate?
The canonical SMILES for (4-ethoxy-2-fluorophenyl) 4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate is CCCCOc1ccc(-c2ccc(C3CCC(C(=O)Oc4ccc(OCC)cc4F)CC3)c(F)c2F)cc1.
What is the InChIKey of (4-ethoxy-2-fluorophenyl) 4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate?
The InChIKey is WURCFWGSTXGZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3O4/c1-3-5-18-37-23-12-10-21(11-13-23)26-16-15-25(29(33)30(26)34)20-6-8-22(9-7-20)31(35)38-28-17-14-24(36-4-2)19-27(28)32/h10-17,19-20,22H,3-9,18H2,1-2H3.
What are the key properties of (4-ethoxy-2-fluorophenyl) 4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate?
(4-ethoxy-2-fluorophenyl) 4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate has a molecular weight of 526.60 g/mol, XLogP of 8.23, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-2-fluorophenyl) 4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 89430944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).