3-[4-[1,1-difluoro-3-(4-methylphenyl)propoxy]cyclohexa-2,4-dien-1-ylidene]-6-(4-ethylcyclohexa-2,4-dien-1-ylidene)-1,5-difluorocyclohexa-1,4-diene

C30H28F4O — CID 162547988

IUPAC3-[4-[1,1-difluoro-3-(4-methylphenyl)propoxy]cyclohexa-2,4-dien-1-ylidene]-6-(4-ethylcyclohexa-2,4-dien-1-ylidene)-1,5-difluorocyclohexa-1,4-diene
SMILESCCC1=CCC(=c2c(F)cc(=C3C=CC(OC(F)(F)CCc4ccc(C)cc4)=CC3)cc2F)C=C1
InChIInChI=1S/C30H28F4O/c1-3-21-8-10-24(11-9-21)29-27(31)18-25(19-28(29)32)23-12-14-26(15-13-23)35-30(33,34)17-16-22-6-4-20(2)5-7-22/h4-10,12,14-15,18-19H,3,11,13,16-17H2,1-2H3/b25-23-,29-24+
InChIKeyKINHYYHFBJDHFX-JUVNSSFCSA-N
MW480.55 g/mol
LogP6.96
Rot. Bonds6

About 3-[4-[1,1-difluoro-3-(4-methylphenyl)propoxy]cyclohexa-2,4-dien-1-ylidene]-6-(4-ethylcyclohexa-2,4-dien-1-ylidene)-1,5-difluorocyclohexa-1,4-diene

3-[4-[1,1-difluoro-3-(4-methylphenyl)propoxy]cyclohexa-2,4-dien-1-ylidene]-6-(4-ethylcyclohexa-2,4-dien-1-ylidene)-1,5-difluorocyclohexa-1,4-diene (PubChem CID 162547988) has the molecular formula C30H28F4O and a molecular weight of 480.55 g/mol. Its IUPAC name is 3-[4-[1,1-difluoro-3-(4-methylphenyl)propoxy]cyclohexa-2,4-dien-1-ylidene]-6-(4-ethylcyclohexa-2,4-dien-1-ylidene)-1,5-difluorocyclohexa-1,4-diene.

Molecular Properties

Compound Name3-[4-[1,1-difluoro-3-(4-methylphenyl)propoxy]cyclohexa-2,4-dien-1-ylidene]-6-(4-ethylcyclohexa-2,4-dien-1-ylidene)-1,5-difluorocyclohexa-1,4-diene
PubChem CID162547988
Molecular FormulaC30H28F4O
Molecular Weight480.55 g/mol
Exact Mass480.21
IUPAC Name3-[4-[1,1-difluoro-3-(4-methylphenyl)propoxy]cyclohexa-2,4-dien-1-ylidene]-6-(4-ethylcyclohexa-2,4-dien-1-ylidene)-1,5-difluorocyclohexa-1,4-diene
SMILESCCC1=CCC(=c2c(F)cc(=C3C=CC(OC(F)(F)CCc4ccc(C)cc4)=CC3)cc2F)C=C1
InChIInChI=1S/C30H28F4O/c1-3-21-8-10-24(11-9-21)29-27(31)18-25(19-28(29)32)23-12-14-26(15-13-23)35-30(33,34)17-16-22-6-4-20(2)5-7-22/h4-10,12,14-15,18-19H,3,11,13,16-17H2,1-2H3/b25-23-,29-24+
InChIKeyKINHYYHFBJDHFX-JUVNSSFCSA-N
XLogP6.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.55
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-[4-[1,1-difluoro-3-(4-methylphenyl)propoxy]cyclohexa-2,4-dien-1-ylidene]-6-(4-ethylcyclohexa-2,4-dien-1-ylidene)-1,5-difluorocyclohexa-1,4-diene with MolForge

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Related Compounds

5-[4-[1,1-difluoro-3-(4-methylphenyl)propoxy]phenyl]-2-(4-ethenylcyclohexyl)-1,3-difluorobenzene
CID 162547987
1-methyl-4-[1,1,3-tris(4-methylphenyl)propyl]benzene
CID 59427035
1-fluoro-4-[2-(4-methylphenyl)ethyl]-2-(trifluoromethyl)benzene
CID 59545613
5-[4-[1,1-difluoro-3-[4-(4-propylcyclohexyl)phenyl]propoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 59048845
1,4-bis[2-(4-methylphenyl)ethyl]benzene;fluoromethane
CID 91266439
1-methyl-4-(6,6,6-trifluorohex-3-enyl)benzene
CID 139667131
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-4-methylbenzene
CID 10506558
1-methyl-4-propylbenzene;molecular fluorine
CID 167533310
1-fluoro-4-methylbenzene;1-fluoro-4-[2-(4-methylphenyl)ethyl]benzene
CID 144561335
1,3-difluoro-5-[4-(4-methylphenyl)butyl]-2-(3,3,3-trifluoroprop-1-enyl)benzene
CID 89134649
CID 90172668
CID 90172668
1-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 20686233

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1,1-difluoro-3-(4-methylphenyl)propoxy]cyclohexa-2,4-dien-1-ylidene]-6-(4-ethylcyclohexa-2,4-dien-1-ylidene)-1,5-difluorocyclohexa-1,4-diene?
The IUPAC name of 3-[4-[1,1-difluoro-3-(4-methylphenyl)propoxy]cyclohexa-2,4-dien-1-ylidene]-6-(4-ethylcyclohexa-2,4-dien-1-ylidene)-1,5-difluorocyclohexa-1,4-diene (CID 162547988) is 3-[4-[1,1-difluoro-3-(4-methylphenyl)propoxy]cyclohexa-2,4-dien-1-ylidene]-6-(4-ethylcyclohexa-2,4-dien-1-ylidene)-1,5-difluorocyclohexa-1,4-diene.
What is the SMILES notation for 3-[4-[1,1-difluoro-3-(4-methylphenyl)propoxy]cyclohexa-2,4-dien-1-ylidene]-6-(4-ethylcyclohexa-2,4-dien-1-ylidene)-1,5-difluorocyclohexa-1,4-diene?
The canonical SMILES for 3-[4-[1,1-difluoro-3-(4-methylphenyl)propoxy]cyclohexa-2,4-dien-1-ylidene]-6-(4-ethylcyclohexa-2,4-dien-1-ylidene)-1,5-difluorocyclohexa-1,4-diene is CCC1=CCC(=c2c(F)cc(=C3C=CC(OC(F)(F)CCc4ccc(C)cc4)=CC3)cc2F)C=C1.
What is the InChIKey of 3-[4-[1,1-difluoro-3-(4-methylphenyl)propoxy]cyclohexa-2,4-dien-1-ylidene]-6-(4-ethylcyclohexa-2,4-dien-1-ylidene)-1,5-difluorocyclohexa-1,4-diene?
The InChIKey is KINHYYHFBJDHFX-JUVNSSFCSA-N. The full InChI is InChI=1S/C30H28F4O/c1-3-21-8-10-24(11-9-21)29-27(31)18-25(19-28(29)32)23-12-14-26(15-13-23)35-30(33,34)17-16-22-6-4-20(2)5-7-22/h4-10,12,14-15,18-19H,3,11,13,16-17H2,1-2H3/b25-23-,29-24+.
What are the key properties of 3-[4-[1,1-difluoro-3-(4-methylphenyl)propoxy]cyclohexa-2,4-dien-1-ylidene]-6-(4-ethylcyclohexa-2,4-dien-1-ylidene)-1,5-difluorocyclohexa-1,4-diene?
3-[4-[1,1-difluoro-3-(4-methylphenyl)propoxy]cyclohexa-2,4-dien-1-ylidene]-6-(4-ethylcyclohexa-2,4-dien-1-ylidene)-1,5-difluorocyclohexa-1,4-diene has a molecular weight of 480.55 g/mol, XLogP of 6.96, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1,1-difluoro-3-(4-methylphenyl)propoxy]cyclohexa-2,4-dien-1-ylidene]-6-(4-ethylcyclohexa-2,4-dien-1-ylidene)-1,5-difluorocyclohexa-1,4-diene is sourced from PubChem (CID 162547988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).