[4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-(4-methoxycyclohexyl)benzoate

C28H26F4O4 — CID 89124559

IUPAC[4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-(4-methoxycyclohexyl)benzoate
SMILESCCOc1ccc(-c2ccc(OC(=O)c3ccc(C4CCC(OC)CC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C28H26F4O4/c1-3-35-23-15-14-21(25(30)27(23)32)17-6-10-19(11-7-17)36-28(33)22-13-12-20(24(29)26(22)31)16-4-8-18(34-2)9-5-16/h6-7,10-16,18H,3-5,8-9H2,1-2H3
InChIKeyNVBSWNYLAPDFIX-UHFFFAOYSA-N
MW502.50 g/mol
LogP7.20
Rot. Bonds7

About [4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-(4-methoxycyclohexyl)benzoate

[4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-(4-methoxycyclohexyl)benzoate (PubChem CID 89124559) has the molecular formula C28H26F4O4 and a molecular weight of 502.50 g/mol. Its IUPAC name is [4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-(4-methoxycyclohexyl)benzoate.

Molecular Properties

Compound Name[4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-(4-methoxycyclohexyl)benzoate
PubChem CID89124559
Molecular FormulaC28H26F4O4
Molecular Weight502.50 g/mol
Exact Mass502.18
IUPAC Name[4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-(4-methoxycyclohexyl)benzoate
SMILESCCOc1ccc(-c2ccc(OC(=O)c3ccc(C4CCC(OC)CC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C28H26F4O4/c1-3-35-23-15-14-21(25(30)27(23)32)17-6-10-19(11-7-17)36-28(33)22-13-12-20(24(29)26(22)31)16-4-8-18(34-2)9-5-16/h6-7,10-16,18H,3-5,8-9H2,1-2H3
InChIKeyNVBSWNYLAPDFIX-UHFFFAOYSA-N
XLogP7.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.50
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-prop-2-enoxybenzoate
CID 89431112
1-[[4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]phenoxy]methyl]-4-ethoxy-2,3-difluorobenzene
CID 70946147
[4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl] 4-(4-ethoxyphenyl)-2,3-difluorobenzoate
CID 89430165
[4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-[4-(1-hydroxyethyl)phenyl]benzoate
CID 89124858
1-ethoxy-4-[4-[[4-(4-ethoxyphenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorobenzene
CID 89430115
[4-[4-[2,3-difluoro-4-(1-hydroxyethyl)phenyl]cyclohexyl]-2,3-difluorophenyl] 4-ethoxy-2,3-difluorobenzoate
CID 88857201
[4-(ethoxymethyl)-3-fluorophenyl] 4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]benzoate
CID 89124812
[4-(ethoxymethyl)-2-fluorophenyl] 4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]benzoate
CID 89124813
[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]phenyl] 2,3-difluoro-4-(oxiran-2-yl)benzoate
CID 88964245
[4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate
CID 89430950
(4-methylphenyl) 2,3-difluoro-4-(4-methylcyclohexyl)benzoate
CID 20683383
[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexen-1-yl] 2,3-difluoro-4-methylbenzoate
CID 88856374

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-(4-methoxycyclohexyl)benzoate?
The IUPAC name of [4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-(4-methoxycyclohexyl)benzoate (CID 89124559) is [4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-(4-methoxycyclohexyl)benzoate.
What is the SMILES notation for [4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-(4-methoxycyclohexyl)benzoate?
The canonical SMILES for [4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-(4-methoxycyclohexyl)benzoate is CCOc1ccc(-c2ccc(OC(=O)c3ccc(C4CCC(OC)CC4)c(F)c3F)cc2)c(F)c1F.
What is the InChIKey of [4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-(4-methoxycyclohexyl)benzoate?
The InChIKey is NVBSWNYLAPDFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4O4/c1-3-35-23-15-14-21(25(30)27(23)32)17-6-10-19(11-7-17)36-28(33)22-13-12-20(24(29)26(22)31)16-4-8-18(34-2)9-5-16/h6-7,10-16,18H,3-5,8-9H2,1-2H3.
What are the key properties of [4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-(4-methoxycyclohexyl)benzoate?
[4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-(4-methoxycyclohexyl)benzoate has a molecular weight of 502.50 g/mol, XLogP of 7.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-(4-methoxycyclohexyl)benzoate is sourced from PubChem (CID 89124559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).