1,2-difluoro-3-[4-[2-(4-heptylphenyl)ethyl]-4-pentylcyclohexa-2,5-dien-1-yl]benzene

C32H42F2 — CID 19767210

IUPAC1,2-difluoro-3-[4-[2-(4-heptylphenyl)ethyl]-4-pentylcyclohexa-2,5-dien-1-yl]benzene
SMILESCCCCCCCc1ccc(CCC2(CCCCC)C=CC(c3cccc(F)c3F)C=C2)cc1
InChIInChI=1S/C32H42F2/c1-3-5-7-8-9-12-26-15-17-27(18-16-26)19-23-32(22-10-6-4-2)24-20-28(21-25-32)29-13-11-14-30(33)31(29)34/h11,13-18,20-21,24-25,28H,3-10,12,19,22-23H2,1-2H3
InChIKeyOZZSDDRXIYLPLY-UHFFFAOYSA-N
MW464.68 g/mol
LogP9.89
Rot. Bonds14

About 1,2-difluoro-3-[4-[2-(4-heptylphenyl)ethyl]-4-pentylcyclohexa-2,5-dien-1-yl]benzene

1,2-difluoro-3-[4-[2-(4-heptylphenyl)ethyl]-4-pentylcyclohexa-2,5-dien-1-yl]benzene (PubChem CID 19767210) has the molecular formula C32H42F2 and a molecular weight of 464.68 g/mol. Its IUPAC name is 1,2-difluoro-3-[4-[2-(4-heptylphenyl)ethyl]-4-pentylcyclohexa-2,5-dien-1-yl]benzene.

Molecular Properties

Compound Name1,2-difluoro-3-[4-[2-(4-heptylphenyl)ethyl]-4-pentylcyclohexa-2,5-dien-1-yl]benzene
PubChem CID19767210
Molecular FormulaC32H42F2
Molecular Weight464.68 g/mol
Exact Mass464.33
IUPAC Name1,2-difluoro-3-[4-[2-(4-heptylphenyl)ethyl]-4-pentylcyclohexa-2,5-dien-1-yl]benzene
SMILESCCCCCCCc1ccc(CCC2(CCCCC)C=CC(c3cccc(F)c3F)C=C2)cc1
InChIInChI=1S/C32H42F2/c1-3-5-7-8-9-12-26-15-17-27(18-16-26)19-23-32(22-10-6-4-2)24-20-28(21-25-32)29-13-11-14-30(33)31(29)34/h11,13-18,20-21,24-25,28H,3-10,12,19,22-23H2,1-2H3
InChIKeyOZZSDDRXIYLPLY-UHFFFAOYSA-N
XLogP9.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.68
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[4-decyl-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-2-fluorobenzene
CID 67799009
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CID 54490547
CID 162215760
CID 162215760
1-butyl-4-nonylbenzene
CID 59545302
1-dodecyl-4-(4-dodecylphenyl)iodanuidylbenzene
CID 21133416
1-fluoro-2,3-dioctylbenzene
CID 67729666
1-ethyl-4-octacosylbenzene
CID 175218304
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
octacosylbenzene
CID 14228596
octylbenzene
CID 16607
pentadecane;pentadecylbenzene
CID 174970881

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-3-[4-[2-(4-heptylphenyl)ethyl]-4-pentylcyclohexa-2,5-dien-1-yl]benzene?
The IUPAC name of 1,2-difluoro-3-[4-[2-(4-heptylphenyl)ethyl]-4-pentylcyclohexa-2,5-dien-1-yl]benzene (CID 19767210) is 1,2-difluoro-3-[4-[2-(4-heptylphenyl)ethyl]-4-pentylcyclohexa-2,5-dien-1-yl]benzene.
What is the SMILES notation for 1,2-difluoro-3-[4-[2-(4-heptylphenyl)ethyl]-4-pentylcyclohexa-2,5-dien-1-yl]benzene?
The canonical SMILES for 1,2-difluoro-3-[4-[2-(4-heptylphenyl)ethyl]-4-pentylcyclohexa-2,5-dien-1-yl]benzene is CCCCCCCc1ccc(CCC2(CCCCC)C=CC(c3cccc(F)c3F)C=C2)cc1.
What is the InChIKey of 1,2-difluoro-3-[4-[2-(4-heptylphenyl)ethyl]-4-pentylcyclohexa-2,5-dien-1-yl]benzene?
The InChIKey is OZZSDDRXIYLPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42F2/c1-3-5-7-8-9-12-26-15-17-27(18-16-26)19-23-32(22-10-6-4-2)24-20-28(21-25-32)29-13-11-14-30(33)31(29)34/h11,13-18,20-21,24-25,28H,3-10,12,19,22-23H2,1-2H3.
What are the key properties of 1,2-difluoro-3-[4-[2-(4-heptylphenyl)ethyl]-4-pentylcyclohexa-2,5-dien-1-yl]benzene?
1,2-difluoro-3-[4-[2-(4-heptylphenyl)ethyl]-4-pentylcyclohexa-2,5-dien-1-yl]benzene has a molecular weight of 464.68 g/mol, XLogP of 9.89, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-3-[4-[2-(4-heptylphenyl)ethyl]-4-pentylcyclohexa-2,5-dien-1-yl]benzene is sourced from PubChem (CID 19767210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).