2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-4-propoxybenzene

C34H41F3O — CID 67730033

IUPAC2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-4-propoxybenzene
SMILESCCCCCCCC1CCC(c2ccc(-c3ccc(-c4ccc(OCCC)c(F)c4F)cc3)c(F)c2)CC1
InChIInChI=1S/C34H41F3O/c1-3-5-6-7-8-9-24-10-12-25(13-11-24)28-18-19-29(31(35)23-28)26-14-16-27(17-15-26)30-20-21-32(38-22-4-2)34(37)33(30)36/h14-21,23-25H,3-13,22H2,1-2H3
InChIKeyFVJAYWMKQLTMPY-UHFFFAOYSA-N
MW522.70 g/mol
LogP10.86
Rot. Bonds12

About 2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-4-propoxybenzene

2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-4-propoxybenzene (PubChem CID 67730033) has the molecular formula C34H41F3O and a molecular weight of 522.70 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-4-propoxybenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-4-propoxybenzene
PubChem CID67730033
Molecular FormulaC34H41F3O
Molecular Weight522.70 g/mol
Exact Mass522.31
IUPAC Name2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-4-propoxybenzene
SMILESCCCCCCCC1CCC(c2ccc(-c3ccc(-c4ccc(OCCC)c(F)c4F)cc3)c(F)c2)CC1
InChIInChI=1S/C34H41F3O/c1-3-5-6-7-8-9-24-10-12-25(13-11-24)28-18-19-29(31(35)23-28)26-14-16-27(17-15-26)30-20-21-32(38-22-4-2)34(37)33(30)36/h14-21,23-25H,3-13,22H2,1-2H3
InChIKeyFVJAYWMKQLTMPY-UHFFFAOYSA-N
XLogP10.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.70
LogP ≤ 510.86
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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Related Compounds

2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-propoxybenzene
CID 134358520
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene
CID 67729736
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-heptoxybenzene
CID 67737369
2,3-difluoro-1-[2-fluoro-4-(4-octylcyclohexyl)phenyl]-4-nonoxybenzene
CID 59874121
2,3-difluoro-1-octoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 14495692
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-octoxybenzene
CID 134358528
1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67730129
2,3-difluoro-1-[4-[2-fluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]phenyl]-4-hexoxybenzene
CID 67730040
1-ethoxy-2,3-difluoro-4-[2-fluoro-4-(4-nonylcyclohexyl)phenyl]benzene
CID 59874071
2,3-difluoro-1-(6-methoxyhexoxy)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 90049295
1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-4-butoxy-2,3-difluorobenzene
CID 67730090
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-pentyloxane
CID 67733137

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-4-propoxybenzene?
The IUPAC name of 2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-4-propoxybenzene (CID 67730033) is 2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-4-propoxybenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-4-propoxybenzene?
The canonical SMILES for 2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-4-propoxybenzene is CCCCCCCC1CCC(c2ccc(-c3ccc(-c4ccc(OCCC)c(F)c4F)cc3)c(F)c2)CC1.
What is the InChIKey of 2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-4-propoxybenzene?
The InChIKey is FVJAYWMKQLTMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F3O/c1-3-5-6-7-8-9-24-10-12-25(13-11-24)28-18-19-29(31(35)23-28)26-14-16-27(17-15-26)30-20-21-32(38-22-4-2)34(37)33(30)36/h14-21,23-25H,3-13,22H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-4-propoxybenzene?
2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-4-propoxybenzene has a molecular weight of 522.70 g/mol, XLogP of 10.86, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-4-propoxybenzene is sourced from PubChem (CID 67730033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).