2,3-difluoro-1-(4-heptoxy-4-octoxycyclohexa-1,5-dien-1-yl)-4-(4-phenylphenyl)benzene

C39H48F2O2 — CID 67861739

IUPAC2,3-difluoro-1-(4-heptoxy-4-octoxycyclohexa-1,5-dien-1-yl)-4-(4-phenylphenyl)benzene
SMILESCCCCCCCCOC1(OCCCCCCC)C=CC(c2ccc(-c3ccc(-c4ccccc4)cc3)c(F)c2F)=CC1
InChIInChI=1S/C39H48F2O2/c1-3-5-7-9-11-16-30-43-39(42-29-15-10-8-6-4-2)27-25-34(26-28-39)36-24-23-35(37(40)38(36)41)33-21-19-32(20-22-33)31-17-13-12-14-18-31/h12-14,17-27H,3-11,15-16,28-30H2,1-2H3
InChIKeyCSZLCBOQRQCNKK-UHFFFAOYSA-N
MW586.81 g/mol
LogP11.70
Rot. Bonds18

About 2,3-difluoro-1-(4-heptoxy-4-octoxycyclohexa-1,5-dien-1-yl)-4-(4-phenylphenyl)benzene

2,3-difluoro-1-(4-heptoxy-4-octoxycyclohexa-1,5-dien-1-yl)-4-(4-phenylphenyl)benzene (PubChem CID 67861739) has the molecular formula C39H48F2O2 and a molecular weight of 586.81 g/mol. Its IUPAC name is 2,3-difluoro-1-(4-heptoxy-4-octoxycyclohexa-1,5-dien-1-yl)-4-(4-phenylphenyl)benzene.

Molecular Properties

Compound Name2,3-difluoro-1-(4-heptoxy-4-octoxycyclohexa-1,5-dien-1-yl)-4-(4-phenylphenyl)benzene
PubChem CID67861739
Molecular FormulaC39H48F2O2
Molecular Weight586.81 g/mol
Exact Mass586.36
IUPAC Name2,3-difluoro-1-(4-heptoxy-4-octoxycyclohexa-1,5-dien-1-yl)-4-(4-phenylphenyl)benzene
SMILESCCCCCCCCOC1(OCCCCCCC)C=CC(c2ccc(-c3ccc(-c4ccccc4)cc3)c(F)c2F)=CC1
InChIInChI=1S/C39H48F2O2/c1-3-5-7-9-11-16-30-43-39(42-29-15-10-8-6-4-2)27-25-34(26-28-39)36-24-23-35(37(40)38(36)41)33-21-19-32(20-22-33)31-17-13-12-14-18-31/h12-14,17-27H,3-11,15-16,28-30H2,1-2H3
InChIKeyCSZLCBOQRQCNKK-UHFFFAOYSA-N
XLogP11.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.81
LogP ≤ 511.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethoxy-4-octylcyclohexa-1,5-dien-1-yl)-2,3-difluoro-4-(4-phenylphenyl)benzene
CID 67861675
1-hexoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile
CID 175508488
1-heptoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile;1-octoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile
CID 175573145
5-bromo-5-hexoxy-2-phenylcyclohexa-1,3-diene
CID 174534699
(1-pentoxy-4-phenylcyclohexa-2,4-dien-1-yl)boronic acid
CID 174951146
2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene
CID 19107947
5-(5-cyclopentylpentoxy)-2-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-diene
CID 174430197
1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(4-heptoxyphenyl)phenyl]benzene
CID 19107879
4-(4-nonoxy-4-phenylcyclohexa-1,5-dien-1-yl)benzonitrile
CID 175508482
1,5-difluoro-5-pentoxy-2-phenylcyclohexa-1,3-diene
CID 67939710
1-hexoxy-5-(2-phenylphenyl)cyclohexa-2,4-dien-1-ol
CID 67942873
3,4-difluoro-1-hexoxy-2-pentyl-5-(4-phenylphenyl)benzene
CID 19107870

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-(4-heptoxy-4-octoxycyclohexa-1,5-dien-1-yl)-4-(4-phenylphenyl)benzene?
The IUPAC name of 2,3-difluoro-1-(4-heptoxy-4-octoxycyclohexa-1,5-dien-1-yl)-4-(4-phenylphenyl)benzene (CID 67861739) is 2,3-difluoro-1-(4-heptoxy-4-octoxycyclohexa-1,5-dien-1-yl)-4-(4-phenylphenyl)benzene.
What is the SMILES notation for 2,3-difluoro-1-(4-heptoxy-4-octoxycyclohexa-1,5-dien-1-yl)-4-(4-phenylphenyl)benzene?
The canonical SMILES for 2,3-difluoro-1-(4-heptoxy-4-octoxycyclohexa-1,5-dien-1-yl)-4-(4-phenylphenyl)benzene is CCCCCCCCOC1(OCCCCCCC)C=CC(c2ccc(-c3ccc(-c4ccccc4)cc3)c(F)c2F)=CC1.
What is the InChIKey of 2,3-difluoro-1-(4-heptoxy-4-octoxycyclohexa-1,5-dien-1-yl)-4-(4-phenylphenyl)benzene?
The InChIKey is CSZLCBOQRQCNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48F2O2/c1-3-5-7-9-11-16-30-43-39(42-29-15-10-8-6-4-2)27-25-34(26-28-39)36-24-23-35(37(40)38(36)41)33-21-19-32(20-22-33)31-17-13-12-14-18-31/h12-14,17-27H,3-11,15-16,28-30H2,1-2H3.
What are the key properties of 2,3-difluoro-1-(4-heptoxy-4-octoxycyclohexa-1,5-dien-1-yl)-4-(4-phenylphenyl)benzene?
2,3-difluoro-1-(4-heptoxy-4-octoxycyclohexa-1,5-dien-1-yl)-4-(4-phenylphenyl)benzene has a molecular weight of 586.81 g/mol, XLogP of 11.70, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-(4-heptoxy-4-octoxycyclohexa-1,5-dien-1-yl)-4-(4-phenylphenyl)benzene is sourced from PubChem (CID 67861739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).