5-[4-[4-(4-ethyl-5,6-difluorocyclohexa-1,3-dien-1-yl)phenyl]-5,6-difluorocyclohexa-1,3-dien-1-yl]-2-methyloxane

C26H28F4O — CID 143772539

IUPAC5-[4-[4-(4-ethyl-5,6-difluorocyclohexa-1,3-dien-1-yl)phenyl]-5,6-difluorocyclohexa-1,3-dien-1-yl]-2-methyloxane
SMILESCCC1=CC=C(c2ccc(C3=CC=C(C4CCC(C)OC4)C(F)C3F)cc2)C(F)C1F
InChIInChI=1S/C26H28F4O/c1-3-16-10-11-20(24(28)23(16)27)17-6-8-18(9-7-17)21-12-13-22(26(30)25(21)29)19-5-4-15(2)31-14-19/h6-13,15,19,23-26H,3-5,14H2,1-2H3
InChIKeyREFQVRSGPSKEGZ-UHFFFAOYSA-N
MW432.50 g/mol
LogP6.91
Rot. Bonds4

About 5-[4-[4-(4-ethyl-5,6-difluorocyclohexa-1,3-dien-1-yl)phenyl]-5,6-difluorocyclohexa-1,3-dien-1-yl]-2-methyloxane

5-[4-[4-(4-ethyl-5,6-difluorocyclohexa-1,3-dien-1-yl)phenyl]-5,6-difluorocyclohexa-1,3-dien-1-yl]-2-methyloxane (PubChem CID 143772539) has the molecular formula C26H28F4O and a molecular weight of 432.50 g/mol. Its IUPAC name is 5-[4-[4-(4-ethyl-5,6-difluorocyclohexa-1,3-dien-1-yl)phenyl]-5,6-difluorocyclohexa-1,3-dien-1-yl]-2-methyloxane.

Molecular Properties

Compound Name5-[4-[4-(4-ethyl-5,6-difluorocyclohexa-1,3-dien-1-yl)phenyl]-5,6-difluorocyclohexa-1,3-dien-1-yl]-2-methyloxane
PubChem CID143772539
Molecular FormulaC26H28F4O
Molecular Weight432.50 g/mol
Exact Mass432.21
IUPAC Name5-[4-[4-(4-ethyl-5,6-difluorocyclohexa-1,3-dien-1-yl)phenyl]-5,6-difluorocyclohexa-1,3-dien-1-yl]-2-methyloxane
SMILESCCC1=CC=C(c2ccc(C3=CC=C(C4CCC(C)OC4)C(F)C3F)cc2)C(F)C1F
InChIInChI=1S/C26H28F4O/c1-3-16-10-11-20(24(28)23(16)27)17-6-8-18(9-7-17)21-12-13-22(26(30)25(21)29)19-5-4-15(2)31-14-19/h6-13,15,19,23-26H,3-5,14H2,1-2H3
InChIKeyREFQVRSGPSKEGZ-UHFFFAOYSA-N
XLogP6.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-[4-[4-(4-ethyl-5,6-difluorocyclohexa-1,3-dien-1-yl)phenyl]-5,6-difluorocyclohexa-1,3-dien-1-yl]-2-methyloxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4-ethyl-5,6-difluorocyclohexa-1,3-dien-1-yl)phenyl]-5,6-difluorocyclohexa-1,3-dien-1-yl]-2-methyloxane?
The IUPAC name of 5-[4-[4-(4-ethyl-5,6-difluorocyclohexa-1,3-dien-1-yl)phenyl]-5,6-difluorocyclohexa-1,3-dien-1-yl]-2-methyloxane (CID 143772539) is 5-[4-[4-(4-ethyl-5,6-difluorocyclohexa-1,3-dien-1-yl)phenyl]-5,6-difluorocyclohexa-1,3-dien-1-yl]-2-methyloxane.
What is the SMILES notation for 5-[4-[4-(4-ethyl-5,6-difluorocyclohexa-1,3-dien-1-yl)phenyl]-5,6-difluorocyclohexa-1,3-dien-1-yl]-2-methyloxane?
The canonical SMILES for 5-[4-[4-(4-ethyl-5,6-difluorocyclohexa-1,3-dien-1-yl)phenyl]-5,6-difluorocyclohexa-1,3-dien-1-yl]-2-methyloxane is CCC1=CC=C(c2ccc(C3=CC=C(C4CCC(C)OC4)C(F)C3F)cc2)C(F)C1F.
What is the InChIKey of 5-[4-[4-(4-ethyl-5,6-difluorocyclohexa-1,3-dien-1-yl)phenyl]-5,6-difluorocyclohexa-1,3-dien-1-yl]-2-methyloxane?
The InChIKey is REFQVRSGPSKEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4O/c1-3-16-10-11-20(24(28)23(16)27)17-6-8-18(9-7-17)21-12-13-22(26(30)25(21)29)19-5-4-15(2)31-14-19/h6-13,15,19,23-26H,3-5,14H2,1-2H3.
What are the key properties of 5-[4-[4-(4-ethyl-5,6-difluorocyclohexa-1,3-dien-1-yl)phenyl]-5,6-difluorocyclohexa-1,3-dien-1-yl]-2-methyloxane?
5-[4-[4-(4-ethyl-5,6-difluorocyclohexa-1,3-dien-1-yl)phenyl]-5,6-difluorocyclohexa-1,3-dien-1-yl]-2-methyloxane has a molecular weight of 432.50 g/mol, XLogP of 6.91, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(4-ethyl-5,6-difluorocyclohexa-1,3-dien-1-yl)phenyl]-5,6-difluorocyclohexa-1,3-dien-1-yl]-2-methyloxane is sourced from PubChem (CID 143772539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).