(6-methyloxan-3-yl) 4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorobenzoate

C27H25F3O4 — CID 143772826

IUPAC(6-methyloxan-3-yl) 4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorobenzoate
SMILESCCOc1ccc(-c2ccc(-c3ccc(C(=O)OC4CCC(C)OC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C27H25F3O4/c1-3-32-24-13-12-21(25(29)26(24)30)18-7-5-17(6-8-18)19-9-11-22(23(28)14-19)27(31)34-20-10-4-16(2)33-15-20/h5-9,11-14,16,20H,3-4,10,15H2,1-2H3
InChIKeyHDBVDFMZMPBEBE-UHFFFAOYSA-N
MW470.49 g/mol
LogP6.56
Rot. Bonds6

About (6-methyloxan-3-yl) 4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorobenzoate

(6-methyloxan-3-yl) 4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorobenzoate (PubChem CID 143772826) has the molecular formula C27H25F3O4 and a molecular weight of 470.49 g/mol. Its IUPAC name is (6-methyloxan-3-yl) 4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorobenzoate.

Molecular Properties

Compound Name(6-methyloxan-3-yl) 4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorobenzoate
PubChem CID143772826
Molecular FormulaC27H25F3O4
Molecular Weight470.49 g/mol
Exact Mass470.17
IUPAC Name(6-methyloxan-3-yl) 4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorobenzoate
SMILESCCOc1ccc(-c2ccc(-c3ccc(C(=O)OC4CCC(C)OC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C27H25F3O4/c1-3-32-24-13-12-21(25(29)26(24)30)18-7-5-17(6-8-18)19-9-11-22(23(28)14-19)27(31)34-20-10-4-16(2)33-15-20/h5-9,11-14,16,20H,3-4,10,15H2,1-2H3
InChIKeyHDBVDFMZMPBEBE-UHFFFAOYSA-N
XLogP6.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.49
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethyl]-5-methyloxane
CID 70866846
[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-prop-2-enoxybenzoate
CID 89431112
1-[4-(4-cyclohexyl-3-fluorophenyl)phenyl]-4-ethoxy-2,3-difluorobenzene
CID 159997801
2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]oxetane
CID 67957771
5-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane
CID 67736407
2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-3-fluorophenyl]ethynyl]-5-methyloxane
CID 70820798
[4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl] 4-(4-ethoxyphenyl)-2,3-difluorobenzoate
CID 89430165
2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethynyl]-5-heptyloxane
CID 67740517
[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenyl] cyclohexanecarboxylate
CID 141271545
1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 67730326
2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-heptyloxane
CID 67732531
[4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-(4-methoxycyclohexyl)benzoate
CID 89124559

Frequently Asked Questions

What is the IUPAC name of (6-methyloxan-3-yl) 4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorobenzoate?
The IUPAC name of (6-methyloxan-3-yl) 4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorobenzoate (CID 143772826) is (6-methyloxan-3-yl) 4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorobenzoate.
What is the SMILES notation for (6-methyloxan-3-yl) 4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorobenzoate?
The canonical SMILES for (6-methyloxan-3-yl) 4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorobenzoate is CCOc1ccc(-c2ccc(-c3ccc(C(=O)OC4CCC(C)OC4)c(F)c3)cc2)c(F)c1F.
What is the InChIKey of (6-methyloxan-3-yl) 4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorobenzoate?
The InChIKey is HDBVDFMZMPBEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3O4/c1-3-32-24-13-12-21(25(29)26(24)30)18-7-5-17(6-8-18)19-9-11-22(23(28)14-19)27(31)34-20-10-4-16(2)33-15-20/h5-9,11-14,16,20H,3-4,10,15H2,1-2H3.
What are the key properties of (6-methyloxan-3-yl) 4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorobenzoate?
(6-methyloxan-3-yl) 4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorobenzoate has a molecular weight of 470.49 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyloxan-3-yl) 4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorobenzoate is sourced from PubChem (CID 143772826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).