2,3-difluoro-1-pentoxy-4-[4-(4-propylcyclohexyl)phenyl]benzene

C26H34F2O — CID 134358507

IUPAC2,3-difluoro-1-pentoxy-4-[4-(4-propylcyclohexyl)phenyl]benzene
SMILESCCCCCOc1ccc(-c2ccc(C3CCC(CCC)CC3)cc2)c(F)c1F
InChIInChI=1S/C26H34F2O/c1-3-5-6-18-29-24-17-16-23(25(27)26(24)28)22-14-12-21(13-15-22)20-10-8-19(7-4-2)9-11-20/h12-17,19-20H,3-11,18H2,1-2H3
InChIKeyROPKTNRZQQKMLP-UHFFFAOYSA-N
MW400.55 g/mol
LogP8.27
Rot. Bonds9

About 2,3-difluoro-1-pentoxy-4-[4-(4-propylcyclohexyl)phenyl]benzene

2,3-difluoro-1-pentoxy-4-[4-(4-propylcyclohexyl)phenyl]benzene (PubChem CID 134358507) has the molecular formula C26H34F2O and a molecular weight of 400.55 g/mol. Its IUPAC name is 2,3-difluoro-1-pentoxy-4-[4-(4-propylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-pentoxy-4-[4-(4-propylcyclohexyl)phenyl]benzene
PubChem CID134358507
Molecular FormulaC26H34F2O
Molecular Weight400.55 g/mol
Exact Mass400.26
IUPAC Name2,3-difluoro-1-pentoxy-4-[4-(4-propylcyclohexyl)phenyl]benzene
SMILESCCCCCOc1ccc(-c2ccc(C3CCC(CCC)CC3)cc2)c(F)c1F
InChIInChI=1S/C26H34F2O/c1-3-5-6-18-29-24-17-16-23(25(27)26(24)28)22-14-12-21(13-15-22)20-10-8-19(7-4-2)9-11-20/h12-17,19-20H,3-11,18H2,1-2H3
InChIKeyROPKTNRZQQKMLP-UHFFFAOYSA-N
XLogP8.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 58.27
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-octoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 14495692
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-octoxybenzene
CID 134358528
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene
CID 67729736
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-propoxybenzene
CID 134358520
2,3-difluoro-1-(6-methoxyhexoxy)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 90049295
1-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730650
1-ethoxy-2,3-difluoro-4-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]benzene
CID 118965777
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-heptoxybenzene
CID 67737369
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67738142
1-butoxy-2,3-difluoro-4-[4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]phenyl]benzene
CID 154607360
1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67738139
1-butoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene;1-[4-(4-butylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene;1-[4-(4-butylcyclohexyl)phenyl]-4-ethoxy-2,3-difluorobenzene;2,3-difluoro-1-propoxy-4-[4-(4-propylcyclohexyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene;1-ethoxy-4-[4-(4-ethylcyclohexyl)phenyl]-2,3-difluorobenzene;1-[4-(4-ethylcyclohexyl)phenyl]-2,3-difluoro-4-methylbenzene
CID 158921345

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-pentoxy-4-[4-(4-propylcyclohexyl)phenyl]benzene?
The IUPAC name of 2,3-difluoro-1-pentoxy-4-[4-(4-propylcyclohexyl)phenyl]benzene (CID 134358507) is 2,3-difluoro-1-pentoxy-4-[4-(4-propylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 2,3-difluoro-1-pentoxy-4-[4-(4-propylcyclohexyl)phenyl]benzene?
The canonical SMILES for 2,3-difluoro-1-pentoxy-4-[4-(4-propylcyclohexyl)phenyl]benzene is CCCCCOc1ccc(-c2ccc(C3CCC(CCC)CC3)cc2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-pentoxy-4-[4-(4-propylcyclohexyl)phenyl]benzene?
The InChIKey is ROPKTNRZQQKMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2O/c1-3-5-6-18-29-24-17-16-23(25(27)26(24)28)22-14-12-21(13-15-22)20-10-8-19(7-4-2)9-11-20/h12-17,19-20H,3-11,18H2,1-2H3.
What are the key properties of 2,3-difluoro-1-pentoxy-4-[4-(4-propylcyclohexyl)phenyl]benzene?
2,3-difluoro-1-pentoxy-4-[4-(4-propylcyclohexyl)phenyl]benzene has a molecular weight of 400.55 g/mol, XLogP of 8.27, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-pentoxy-4-[4-(4-propylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 134358507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).