5-ethoxy-2-[2-[4-[4-(6-ethyloxan-3-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]oxane

C28H34F4O3 — CID 58535610

IUPAC5-ethoxy-2-[2-[4-[4-(6-ethyloxan-3-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]oxane
SMILESCCOC1CCC(CCc2ccc(-c3ccc(C4CCC(CC)OC4)c(F)c3F)c(F)c2F)OC1
InChIInChI=1S/C28H34F4O3/c1-3-19-8-6-18(15-34-19)22-13-14-24(28(32)26(22)30)23-12-7-17(25(29)27(23)31)5-9-20-10-11-21(16-35-20)33-4-2/h7,12-14,18-21H,3-6,8-11,15-16H2,1-2H3
InChIKeyFSMLELAZDMVUCX-UHFFFAOYSA-N
MW494.57 g/mol
LogP7.10
Rot. Bonds8

About 5-ethoxy-2-[2-[4-[4-(6-ethyloxan-3-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]oxane

5-ethoxy-2-[2-[4-[4-(6-ethyloxan-3-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]oxane (PubChem CID 58535610) has the molecular formula C28H34F4O3 and a molecular weight of 494.57 g/mol. Its IUPAC name is 5-ethoxy-2-[2-[4-[4-(6-ethyloxan-3-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]oxane.

Molecular Properties

Compound Name5-ethoxy-2-[2-[4-[4-(6-ethyloxan-3-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]oxane
PubChem CID58535610
Molecular FormulaC28H34F4O3
Molecular Weight494.57 g/mol
Exact Mass494.24
IUPAC Name5-ethoxy-2-[2-[4-[4-(6-ethyloxan-3-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]oxane
SMILESCCOC1CCC(CCc2ccc(-c3ccc(C4CCC(CC)OC4)c(F)c3F)c(F)c2F)OC1
InChIInChI=1S/C28H34F4O3/c1-3-19-8-6-18(15-34-19)22-13-14-24(28(32)26(22)30)23-12-7-17(25(29)27(23)31)5-9-20-10-11-21(16-35-20)33-4-2/h7,12-14,18-21H,3-6,8-11,15-16H2,1-2H3
InChIKeyFSMLELAZDMVUCX-UHFFFAOYSA-N
XLogP7.10
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.57
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-2-[2-[4-[4-(6-ethyloxan-3-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]oxane?
The IUPAC name of 5-ethoxy-2-[2-[4-[4-(6-ethyloxan-3-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]oxane (CID 58535610) is 5-ethoxy-2-[2-[4-[4-(6-ethyloxan-3-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]oxane.
What is the SMILES notation for 5-ethoxy-2-[2-[4-[4-(6-ethyloxan-3-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]oxane?
The canonical SMILES for 5-ethoxy-2-[2-[4-[4-(6-ethyloxan-3-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]oxane is CCOC1CCC(CCc2ccc(-c3ccc(C4CCC(CC)OC4)c(F)c3F)c(F)c2F)OC1.
What is the InChIKey of 5-ethoxy-2-[2-[4-[4-(6-ethyloxan-3-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]oxane?
The InChIKey is FSMLELAZDMVUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F4O3/c1-3-19-8-6-18(15-34-19)22-13-14-24(28(32)26(22)30)23-12-7-17(25(29)27(23)31)5-9-20-10-11-21(16-35-20)33-4-2/h7,12-14,18-21H,3-6,8-11,15-16H2,1-2H3.
What are the key properties of 5-ethoxy-2-[2-[4-[4-(6-ethyloxan-3-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]oxane?
5-ethoxy-2-[2-[4-[4-(6-ethyloxan-3-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]oxane has a molecular weight of 494.57 g/mol, XLogP of 7.10, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2-[2-[4-[4-(6-ethyloxan-3-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]oxane is sourced from PubChem (CID 58535610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).