1-(4-ethoxy-4-octylcyclohexa-1,5-dien-1-yl)-2,3-difluoro-4-(4-phenylphenyl)benzene

C34H38F2O — CID 67861675

IUPAC1-(4-ethoxy-4-octylcyclohexa-1,5-dien-1-yl)-2,3-difluoro-4-(4-phenylphenyl)benzene
SMILESCCCCCCCCC1(OCC)C=CC(c2ccc(-c3ccc(-c4ccccc4)cc3)c(F)c2F)=CC1
InChIInChI=1S/C34H38F2O/c1-3-5-6-7-8-12-23-34(37-4-2)24-21-29(22-25-34)31-20-19-30(32(35)33(31)36)28-17-15-27(16-18-28)26-13-10-9-11-14-26/h9-11,13-22,24H,3-8,12,23,25H2,1-2H3
InChIKeyJBKBXRHDQRIPTB-UHFFFAOYSA-N
MW500.67 g/mol
LogP10.17
Rot. Bonds12

About 1-(4-ethoxy-4-octylcyclohexa-1,5-dien-1-yl)-2,3-difluoro-4-(4-phenylphenyl)benzene

1-(4-ethoxy-4-octylcyclohexa-1,5-dien-1-yl)-2,3-difluoro-4-(4-phenylphenyl)benzene (PubChem CID 67861675) has the molecular formula C34H38F2O and a molecular weight of 500.67 g/mol. Its IUPAC name is 1-(4-ethoxy-4-octylcyclohexa-1,5-dien-1-yl)-2,3-difluoro-4-(4-phenylphenyl)benzene.

Molecular Properties

Compound Name1-(4-ethoxy-4-octylcyclohexa-1,5-dien-1-yl)-2,3-difluoro-4-(4-phenylphenyl)benzene
PubChem CID67861675
Molecular FormulaC34H38F2O
Molecular Weight500.67 g/mol
Exact Mass500.29
IUPAC Name1-(4-ethoxy-4-octylcyclohexa-1,5-dien-1-yl)-2,3-difluoro-4-(4-phenylphenyl)benzene
SMILESCCCCCCCCC1(OCC)C=CC(c2ccc(-c3ccc(-c4ccccc4)cc3)c(F)c2F)=CC1
InChIInChI=1S/C34H38F2O/c1-3-5-6-7-8-12-23-34(37-4-2)24-21-29(22-25-34)31-20-19-30(32(35)33(31)36)28-17-15-27(16-18-28)26-13-10-9-11-14-26/h9-11,13-22,24H,3-8,12,23,25H2,1-2H3
InChIKeyJBKBXRHDQRIPTB-UHFFFAOYSA-N
XLogP10.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.67
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-4-octylcyclohexa-1,5-dien-1-yl)-2,3-difluoro-4-(4-phenylphenyl)benzene?
The IUPAC name of 1-(4-ethoxy-4-octylcyclohexa-1,5-dien-1-yl)-2,3-difluoro-4-(4-phenylphenyl)benzene (CID 67861675) is 1-(4-ethoxy-4-octylcyclohexa-1,5-dien-1-yl)-2,3-difluoro-4-(4-phenylphenyl)benzene.
What is the SMILES notation for 1-(4-ethoxy-4-octylcyclohexa-1,5-dien-1-yl)-2,3-difluoro-4-(4-phenylphenyl)benzene?
The canonical SMILES for 1-(4-ethoxy-4-octylcyclohexa-1,5-dien-1-yl)-2,3-difluoro-4-(4-phenylphenyl)benzene is CCCCCCCCC1(OCC)C=CC(c2ccc(-c3ccc(-c4ccccc4)cc3)c(F)c2F)=CC1.
What is the InChIKey of 1-(4-ethoxy-4-octylcyclohexa-1,5-dien-1-yl)-2,3-difluoro-4-(4-phenylphenyl)benzene?
The InChIKey is JBKBXRHDQRIPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F2O/c1-3-5-6-7-8-12-23-34(37-4-2)24-21-29(22-25-34)31-20-19-30(32(35)33(31)36)28-17-15-27(16-18-28)26-13-10-9-11-14-26/h9-11,13-22,24H,3-8,12,23,25H2,1-2H3.
What are the key properties of 1-(4-ethoxy-4-octylcyclohexa-1,5-dien-1-yl)-2,3-difluoro-4-(4-phenylphenyl)benzene?
1-(4-ethoxy-4-octylcyclohexa-1,5-dien-1-yl)-2,3-difluoro-4-(4-phenylphenyl)benzene has a molecular weight of 500.67 g/mol, XLogP of 10.17, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-4-octylcyclohexa-1,5-dien-1-yl)-2,3-difluoro-4-(4-phenylphenyl)benzene is sourced from PubChem (CID 67861675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).