4-[4-(4-ethyl-2-fluoro-7-methyldecoxy)-5,6-difluorocyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-ol

C25H37F3O2 — CID 88552972

IUPAC4-[4-(4-ethyl-2-fluoro-7-methyldecoxy)-5,6-difluorocyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-ol
SMILESCCCC(C)CCC(CC)CC(F)COC1=CC=C(C2=CC=C(O)CC2)C(F)C1F
InChIInChI=1S/C25H37F3O2/c1-4-6-17(3)7-8-18(5-2)15-20(26)16-30-23-14-13-22(24(27)25(23)28)19-9-11-21(29)12-10-19/h9,11,13-14,17-18,20,24-25,29H,4-8,10,12,15-16H2,1-3H3
InChIKeyHZSQJLFRWMTNCG-UHFFFAOYSA-N
MW426.56 g/mol
LogP7.64
Rot. Bonds12

About 4-[4-(4-ethyl-2-fluoro-7-methyldecoxy)-5,6-difluorocyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-ol

4-[4-(4-ethyl-2-fluoro-7-methyldecoxy)-5,6-difluorocyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-ol (PubChem CID 88552972) has the molecular formula C25H37F3O2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 4-[4-(4-ethyl-2-fluoro-7-methyldecoxy)-5,6-difluorocyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name4-[4-(4-ethyl-2-fluoro-7-methyldecoxy)-5,6-difluorocyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-ol
PubChem CID88552972
Molecular FormulaC25H37F3O2
Molecular Weight426.56 g/mol
Exact Mass426.27
IUPAC Name4-[4-(4-ethyl-2-fluoro-7-methyldecoxy)-5,6-difluorocyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-ol
SMILESCCCC(C)CCC(CC)CC(F)COC1=CC=C(C2=CC=C(O)CC2)C(F)C1F
InChIInChI=1S/C25H37F3O2/c1-4-6-17(3)7-8-18(5-2)15-20(26)16-30-23-14-13-22(24(27)25(23)28)19-9-11-21(29)12-10-19/h9,11,13-14,17-18,20,24-25,29H,4-8,10,12,15-16H2,1-3H3
InChIKeyHZSQJLFRWMTNCG-UHFFFAOYSA-N
XLogP7.64
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-ethyl-2-fluoro-7-methyldecoxy)-5,6-difluorocyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-ol?
The IUPAC name of 4-[4-(4-ethyl-2-fluoro-7-methyldecoxy)-5,6-difluorocyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-ol (CID 88552972) is 4-[4-(4-ethyl-2-fluoro-7-methyldecoxy)-5,6-difluorocyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 4-[4-(4-ethyl-2-fluoro-7-methyldecoxy)-5,6-difluorocyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-ol?
The canonical SMILES for 4-[4-(4-ethyl-2-fluoro-7-methyldecoxy)-5,6-difluorocyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-ol is CCCC(C)CCC(CC)CC(F)COC1=CC=C(C2=CC=C(O)CC2)C(F)C1F.
What is the InChIKey of 4-[4-(4-ethyl-2-fluoro-7-methyldecoxy)-5,6-difluorocyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-ol?
The InChIKey is HZSQJLFRWMTNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F3O2/c1-4-6-17(3)7-8-18(5-2)15-20(26)16-30-23-14-13-22(24(27)25(23)28)19-9-11-21(29)12-10-19/h9,11,13-14,17-18,20,24-25,29H,4-8,10,12,15-16H2,1-3H3.
What are the key properties of 4-[4-(4-ethyl-2-fluoro-7-methyldecoxy)-5,6-difluorocyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-ol?
4-[4-(4-ethyl-2-fluoro-7-methyldecoxy)-5,6-difluorocyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-ol has a molecular weight of 426.56 g/mol, XLogP of 7.64, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-ethyl-2-fluoro-7-methyldecoxy)-5,6-difluorocyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 88552972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).