1-ethoxy-2,3-difluoro-4-[4-[1-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene

C27H42F2O — CID 19103586

IUPAC1-ethoxy-2,3-difluoro-4-[4-[1-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
SMILESCCCCCC1CCC(C(C)C2CCC(c3ccc(OCC)c(F)c3F)CC2)CC1
InChIInChI=1S/C27H42F2O/c1-4-6-7-8-20-9-11-21(12-10-20)19(3)22-13-15-23(16-14-22)24-17-18-25(30-5-2)27(29)26(24)28/h17-23H,4-16H2,1-3H3
InChIKeyLZOXBCDGDSHAAO-UHFFFAOYSA-N
MW420.63 g/mol
LogP8.66
Rot. Bonds9

About 1-ethoxy-2,3-difluoro-4-[4-[1-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene

1-ethoxy-2,3-difluoro-4-[4-[1-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene (PubChem CID 19103586) has the molecular formula C27H42F2O and a molecular weight of 420.63 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-[4-[1-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1-ethoxy-2,3-difluoro-4-[4-[1-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
PubChem CID19103586
Molecular FormulaC27H42F2O
Molecular Weight420.63 g/mol
Exact Mass420.32
IUPAC Name1-ethoxy-2,3-difluoro-4-[4-[1-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
SMILESCCCCCC1CCC(C(C)C2CCC(c3ccc(OCC)c(F)c3F)CC2)CC1
InChIInChI=1S/C27H42F2O/c1-4-6-7-8-20-9-11-21(12-10-20)19(3)22-13-15-23(16-14-22)24-17-18-25(30-5-2)27(29)26(24)28/h17-23H,4-16H2,1-3H3
InChIKeyLZOXBCDGDSHAAO-UHFFFAOYSA-N
XLogP8.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.63
LogP ≤ 58.66
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

1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorobenzene
CID 53418384
2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
CID 19103732
1-(2,2-difluoroethoxy)-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
CID 162516345
2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene
CID 67896005
1-ethoxy-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene;1-ethoxy-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
CID 160550252
2,3-difluoro-1-methoxy-4-(4-pentylcyclohexyl)benzene
CID 53418387
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 134358701
2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene
CID 134358385
2,3-difluoro-4-[4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19762045
4-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]butyl]-1-propylsilinane
CID 54737115
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene
CID 134358699

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,3-difluoro-4-[4-[1-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene?
The IUPAC name of 1-ethoxy-2,3-difluoro-4-[4-[1-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene (CID 19103586) is 1-ethoxy-2,3-difluoro-4-[4-[1-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene.
What is the SMILES notation for 1-ethoxy-2,3-difluoro-4-[4-[1-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene?
The canonical SMILES for 1-ethoxy-2,3-difluoro-4-[4-[1-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene is CCCCCC1CCC(C(C)C2CCC(c3ccc(OCC)c(F)c3F)CC2)CC1.
What is the InChIKey of 1-ethoxy-2,3-difluoro-4-[4-[1-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene?
The InChIKey is LZOXBCDGDSHAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42F2O/c1-4-6-7-8-20-9-11-21(12-10-20)19(3)22-13-15-23(16-14-22)24-17-18-25(30-5-2)27(29)26(24)28/h17-23H,4-16H2,1-3H3.
What are the key properties of 1-ethoxy-2,3-difluoro-4-[4-[1-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene?
1-ethoxy-2,3-difluoro-4-[4-[1-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene has a molecular weight of 420.63 g/mol, XLogP of 8.66, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2,3-difluoro-4-[4-[1-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene is sourced from PubChem (CID 19103586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).