[4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate

C28H33F3O4 — CID 89430950

IUPAC[4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate
SMILESCCOc1ccc(C(=O)OC2CCC(c3ccc(C4CCC(OC)CC4)c(F)c3F)CC2)c(F)c1
InChIInChI=1S/C28H33F3O4/c1-3-34-21-12-13-24(25(29)16-21)28(32)35-20-10-6-18(7-11-20)23-15-14-22(26(30)27(23)31)17-4-8-19(33-2)9-5-17/h12-20H,3-11H2,1-2H3
InChIKeyXVLVKQCQBBTYGS-UHFFFAOYSA-N
MW490.56 g/mol
LogP7.06
Rot. Bonds7

About [4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate

[4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate (PubChem CID 89430950) has the molecular formula C28H33F3O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is [4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate.

Molecular Properties

Compound Name[4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate
PubChem CID89430950
Molecular FormulaC28H33F3O4
Molecular Weight490.56 g/mol
Exact Mass490.23
IUPAC Name[4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate
SMILESCCOc1ccc(C(=O)OC2CCC(c3ccc(C4CCC(OC)CC4)c(F)c3F)CC2)c(F)c1
InChIInChI=1S/C28H33F3O4/c1-3-34-21-12-13-24(25(29)16-21)28(32)35-20-10-6-18(7-11-20)23-15-14-22(26(30)27(23)31)17-4-8-19(33-2)9-5-17/h12-20H,3-11H2,1-2H3
InChIKeyXVLVKQCQBBTYGS-UHFFFAOYSA-N
XLogP7.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate?
The IUPAC name of [4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate (CID 89430950) is [4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate.
What is the SMILES notation for [4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate?
The canonical SMILES for [4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate is CCOc1ccc(C(=O)OC2CCC(c3ccc(C4CCC(OC)CC4)c(F)c3F)CC2)c(F)c1.
What is the InChIKey of [4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate?
The InChIKey is XVLVKQCQBBTYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3O4/c1-3-34-21-12-13-24(25(29)16-21)28(32)35-20-10-6-18(7-11-20)23-15-14-22(26(30)27(23)31)17-4-8-19(33-2)9-5-17/h12-20H,3-11H2,1-2H3.
What are the key properties of [4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate?
[4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate has a molecular weight of 490.56 g/mol, XLogP of 7.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate is sourced from PubChem (CID 89430950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).