2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane

C27H32F4O3 — CID 58535700

IUPAC2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane
SMILESCCCC1CCC(C2CCC(c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)CO2)OC1
InChIInChI=1S/C27H32F4O3/c1-3-5-16-6-11-21(33-14-16)22-12-7-17(15-34-22)18-8-9-19(25(29)24(18)28)20-10-13-23(32-4-2)27(31)26(20)30/h8-10,13,16-17,21-22H,3-7,11-12,14-15H2,1-2H3
InChIKeyZSQOXKWMMIEADW-UHFFFAOYSA-N
MW480.54 g/mol
LogP7.17
Rot. Bonds7

About 2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane

2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane (PubChem CID 58535700) has the molecular formula C27H32F4O3 and a molecular weight of 480.54 g/mol. Its IUPAC name is 2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane.

Molecular Properties

Compound Name2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane
PubChem CID58535700
Molecular FormulaC27H32F4O3
Molecular Weight480.54 g/mol
Exact Mass480.23
IUPAC Name2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane
SMILESCCCC1CCC(C2CCC(c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)CO2)OC1
InChIInChI=1S/C27H32F4O3/c1-3-5-16-6-11-21(33-14-16)22-12-7-17(15-34-22)18-8-9-19(25(29)24(18)28)20-10-13-23(32-4-2)27(31)26(20)30/h8-10,13,16-17,21-22H,3-7,11-12,14-15H2,1-2H3
InChIKeyZSQOXKWMMIEADW-UHFFFAOYSA-N
XLogP7.17
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.54
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-ethoxy-2,3-difluorophenyl)-2-propyloxane
CID 20581932
2-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-5-(4-pentylcyclohexyl)oxane
CID 67968441
5-[4-[4-[2-(4-ethoxy-2,3-difluorophenyl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-propyloxane
CID 58535845
2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535326
5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-2-(4-propylcyclohexyl)oxane
CID 58535630
1-ethoxy-4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]-2,3-difluorobenzene
CID 134358646
2-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-5-(5-propyloxan-2-yl)oxane
CID 58535519
5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[(E)-3-fluoroprop-1-enyl]oxane
CID 118316643
1-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]ethyl]cyclohexyl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene
CID 58453624
5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-(6-propyloxan-3-yl)oxane
CID 67968505
3-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-6-(4-propylcyclohexyl)oxan-2-one
CID 58535616
2-[4-[2,3-difluoro-4-(6-prop-1-enyloxan-3-yl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 76816033

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane?
The IUPAC name of 2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane (CID 58535700) is 2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane.
What is the SMILES notation for 2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane?
The canonical SMILES for 2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane is CCCC1CCC(C2CCC(c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)CO2)OC1.
What is the InChIKey of 2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane?
The InChIKey is ZSQOXKWMMIEADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F4O3/c1-3-5-16-6-11-21(33-14-16)22-12-7-17(15-34-22)18-8-9-19(25(29)24(18)28)20-10-13-23(32-4-2)27(31)26(20)30/h8-10,13,16-17,21-22H,3-7,11-12,14-15H2,1-2H3.
What are the key properties of 2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane?
2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane has a molecular weight of 480.54 g/mol, XLogP of 7.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane is sourced from PubChem (CID 58535700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).