[4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl] 4-(4-ethoxyphenyl)-2,3-difluorobenzoate

C31H30F4O4 — CID 89430165

IUPAC[4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl] 4-(4-ethoxyphenyl)-2,3-difluorobenzoate
SMILESC=CCCOc1ccc(C2CCC(OC(=O)c3ccc(-c4ccc(OCC)cc4)c(F)c3F)CC2)c(F)c1F
InChIInChI=1S/C31H30F4O4/c1-3-5-18-38-26-17-16-24(28(33)30(26)35)20-8-12-22(13-9-20)39-31(36)25-15-14-23(27(32)29(25)34)19-6-10-21(11-7-19)37-4-2/h3,6-7,10-11,14-17,20,22H,1,4-5,8-9,12-13,18H2,2H3
InChIKeyNCXFIDQQUFBZBP-UHFFFAOYSA-N
MW542.57 g/mol
LogP8.15
Rot. Bonds10

About [4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl] 4-(4-ethoxyphenyl)-2,3-difluorobenzoate

[4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl] 4-(4-ethoxyphenyl)-2,3-difluorobenzoate (PubChem CID 89430165) has the molecular formula C31H30F4O4 and a molecular weight of 542.57 g/mol. Its IUPAC name is [4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl] 4-(4-ethoxyphenyl)-2,3-difluorobenzoate.

Molecular Properties

Compound Name[4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl] 4-(4-ethoxyphenyl)-2,3-difluorobenzoate
PubChem CID89430165
Molecular FormulaC31H30F4O4
Molecular Weight542.57 g/mol
Exact Mass542.21
IUPAC Name[4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl] 4-(4-ethoxyphenyl)-2,3-difluorobenzoate
SMILESC=CCCOc1ccc(C2CCC(OC(=O)c3ccc(-c4ccc(OCC)cc4)c(F)c3F)CC2)c(F)c1F
InChIInChI=1S/C31H30F4O4/c1-3-5-18-38-26-17-16-24(28(33)30(26)35)20-8-12-22(13-9-20)39-31(36)25-15-14-23(27(32)29(25)34)19-6-10-21(11-7-19)37-4-2/h3,6-7,10-11,14-17,20,22H,1,4-5,8-9,12-13,18H2,2H3
InChIKeyNCXFIDQQUFBZBP-UHFFFAOYSA-N
XLogP8.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.57
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl] 4-(4-ethoxyphenyl)-2,3-difluorobenzoate with MolForge

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Related Compounds

[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-prop-2-enoxybenzoate
CID 89431112
[4-(4-butoxyphenyl)-2,3-difluorophenyl] 4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate
CID 89430104
(4-but-3-enoxy-3-fluorophenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate
CID 89431105
[4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-(4-methoxycyclohexyl)benzoate
CID 89124559
1-but-3-enoxy-4-[[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorobenzene
CID 89430912
1-but-3-enoxy-4-[[4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]phenyl]methoxy]-2,3-difluorobenzene
CID 89430565
[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]cyclohexyl] 4-butoxy-2,3-difluorobenzoate
CID 89431052
1-[4-[(4-but-3-enoxy-2-fluorophenoxy)methyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89431099
1-[4-[(4-but-3-enoxy-3-fluorophenyl)methoxy]cyclohexyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89430764
1-but-3-enoxy-4-[(E)-2-[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene
CID 89430358
[4-[4-(4-but-3-enylphenyl)phenyl]cyclohexyl] 4-ethoxy-2,3-difluorobenzoate
CID 154607310
1-ethoxy-4-[4-[[4-(4-ethoxyphenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorobenzene
CID 89430115

Frequently Asked Questions

What is the IUPAC name of [4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl] 4-(4-ethoxyphenyl)-2,3-difluorobenzoate?
The IUPAC name of [4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl] 4-(4-ethoxyphenyl)-2,3-difluorobenzoate (CID 89430165) is [4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl] 4-(4-ethoxyphenyl)-2,3-difluorobenzoate.
What is the SMILES notation for [4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl] 4-(4-ethoxyphenyl)-2,3-difluorobenzoate?
The canonical SMILES for [4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl] 4-(4-ethoxyphenyl)-2,3-difluorobenzoate is C=CCCOc1ccc(C2CCC(OC(=O)c3ccc(-c4ccc(OCC)cc4)c(F)c3F)CC2)c(F)c1F.
What is the InChIKey of [4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl] 4-(4-ethoxyphenyl)-2,3-difluorobenzoate?
The InChIKey is NCXFIDQQUFBZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4O4/c1-3-5-18-38-26-17-16-24(28(33)30(26)35)20-8-12-22(13-9-20)39-31(36)25-15-14-23(27(32)29(25)34)19-6-10-21(11-7-19)37-4-2/h3,6-7,10-11,14-17,20,22H,1,4-5,8-9,12-13,18H2,2H3.
What are the key properties of [4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl] 4-(4-ethoxyphenyl)-2,3-difluorobenzoate?
[4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl] 4-(4-ethoxyphenyl)-2,3-difluorobenzoate has a molecular weight of 542.57 g/mol, XLogP of 8.15, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl] 4-(4-ethoxyphenyl)-2,3-difluorobenzoate is sourced from PubChem (CID 89430165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).