1-ethoxy-2,3-difluoro-4-[4-(4-methyl-4-pentoxycyclohexyl)phenyl]benzene

C26H34F2O2 — CID 130197949

IUPAC1-ethoxy-2,3-difluoro-4-[4-(4-methyl-4-pentoxycyclohexyl)phenyl]benzene
SMILESCCCCCOC1(C)CCC(c2ccc(-c3ccc(OCC)c(F)c3F)cc2)CC1
InChIInChI=1S/C26H34F2O2/c1-4-6-7-18-30-26(3)16-14-20(15-17-26)19-8-10-21(11-9-19)22-12-13-23(29-5-2)25(28)24(22)27/h8-13,20H,4-7,14-18H2,1-3H3
InChIKeyKASHOYCLMFVPMT-UHFFFAOYSA-N
MW416.55 g/mol
LogP7.65
Rot. Bonds9

About 1-ethoxy-2,3-difluoro-4-[4-(4-methyl-4-pentoxycyclohexyl)phenyl]benzene

1-ethoxy-2,3-difluoro-4-[4-(4-methyl-4-pentoxycyclohexyl)phenyl]benzene (PubChem CID 130197949) has the molecular formula C26H34F2O2 and a molecular weight of 416.55 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-[4-(4-methyl-4-pentoxycyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name1-ethoxy-2,3-difluoro-4-[4-(4-methyl-4-pentoxycyclohexyl)phenyl]benzene
PubChem CID130197949
Molecular FormulaC26H34F2O2
Molecular Weight416.55 g/mol
Exact Mass416.25
IUPAC Name1-ethoxy-2,3-difluoro-4-[4-(4-methyl-4-pentoxycyclohexyl)phenyl]benzene
SMILESCCCCCOC1(C)CCC(c2ccc(-c3ccc(OCC)c(F)c3F)cc2)CC1
InChIInChI=1S/C26H34F2O2/c1-4-6-7-18-30-26(3)16-14-20(15-17-26)19-8-10-21(11-9-19)22-12-13-23(29-5-2)25(28)24(22)27/h8-13,20H,4-7,14-18H2,1-3H3
InChIKeyKASHOYCLMFVPMT-UHFFFAOYSA-N
XLogP7.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-1-methyl-1-pentylcycloheptane
CID 145346141
2,3-difluoro-1-pentoxy-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 134358507
4-butoxy-1-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-4-methylcyclohexan-1-ol
CID 130176610
1-butoxy-4-(4-cyclohexylphenyl)-2,3-difluorobenzene
CID 173349643
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
CID 19609427
CID 19609427
4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]cyclohexan-1-amine
CID 163615005
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-propoxybenzene
CID 134358520
1-ethoxy-2,3-difluoro-4-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]benzene
CID 118965777
2,3-difluoro-1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 145449238
2,3-difluoro-1-(6-methoxyhexoxy)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 90049295

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,3-difluoro-4-[4-(4-methyl-4-pentoxycyclohexyl)phenyl]benzene?
The IUPAC name of 1-ethoxy-2,3-difluoro-4-[4-(4-methyl-4-pentoxycyclohexyl)phenyl]benzene (CID 130197949) is 1-ethoxy-2,3-difluoro-4-[4-(4-methyl-4-pentoxycyclohexyl)phenyl]benzene.
What is the SMILES notation for 1-ethoxy-2,3-difluoro-4-[4-(4-methyl-4-pentoxycyclohexyl)phenyl]benzene?
The canonical SMILES for 1-ethoxy-2,3-difluoro-4-[4-(4-methyl-4-pentoxycyclohexyl)phenyl]benzene is CCCCCOC1(C)CCC(c2ccc(-c3ccc(OCC)c(F)c3F)cc2)CC1.
What is the InChIKey of 1-ethoxy-2,3-difluoro-4-[4-(4-methyl-4-pentoxycyclohexyl)phenyl]benzene?
The InChIKey is KASHOYCLMFVPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2O2/c1-4-6-7-18-30-26(3)16-14-20(15-17-26)19-8-10-21(11-9-19)22-12-13-23(29-5-2)25(28)24(22)27/h8-13,20H,4-7,14-18H2,1-3H3.
What are the key properties of 1-ethoxy-2,3-difluoro-4-[4-(4-methyl-4-pentoxycyclohexyl)phenyl]benzene?
1-ethoxy-2,3-difluoro-4-[4-(4-methyl-4-pentoxycyclohexyl)phenyl]benzene has a molecular weight of 416.55 g/mol, XLogP of 7.65, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2,3-difluoro-4-[4-(4-methyl-4-pentoxycyclohexyl)phenyl]benzene is sourced from PubChem (CID 130197949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).