1-butoxy-2,3-difluoro-4-[4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]phenyl]benzene

C33H40F2O — CID 154607360

IUPAC1-butoxy-2,3-difluoro-4-[4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]phenyl]benzene
SMILESCCCCOc1ccc(-c2ccc(CCC3CCC(c4ccc(CCC)cc4)CC3)cc2)c(F)c1F
InChIInChI=1S/C33H40F2O/c1-3-5-23-36-31-22-21-30(32(34)33(31)35)29-19-13-26(14-20-29)8-7-25-11-17-28(18-12-25)27-15-9-24(6-4-2)10-16-27/h9-10,13-16,19-22,25,28H,3-8,11-12,17-18,23H2,1-2H3
InChIKeyAYHCVRXLEWNDQA-UHFFFAOYSA-N
MW490.68 g/mol
LogP9.67
Rot. Bonds11

About 1-butoxy-2,3-difluoro-4-[4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]phenyl]benzene

1-butoxy-2,3-difluoro-4-[4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]phenyl]benzene (PubChem CID 154607360) has the molecular formula C33H40F2O and a molecular weight of 490.68 g/mol. Its IUPAC name is 1-butoxy-2,3-difluoro-4-[4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]phenyl]benzene.

Molecular Properties

Compound Name1-butoxy-2,3-difluoro-4-[4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]phenyl]benzene
PubChem CID154607360
Molecular FormulaC33H40F2O
Molecular Weight490.68 g/mol
Exact Mass490.30
IUPAC Name1-butoxy-2,3-difluoro-4-[4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]phenyl]benzene
SMILESCCCCOc1ccc(-c2ccc(CCC3CCC(c4ccc(CCC)cc4)CC3)cc2)c(F)c1F
InChIInChI=1S/C33H40F2O/c1-3-5-23-36-31-22-21-30(32(34)33(31)35)29-19-13-26(14-20-29)8-7-25-11-17-28(18-12-25)27-15-9-24(6-4-2)10-16-27/h9-10,13-16,19-22,25,28H,3-8,11-12,17-18,23H2,1-2H3
InChIKeyAYHCVRXLEWNDQA-UHFFFAOYSA-N
XLogP9.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.68
LogP ≤ 59.67
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-pentoxy-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 134358507
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-decoxy-2,3-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene
CID 118374115
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-butoxy-4-(4-cyclohexylphenyl)-2,3-difluorobenzene
CID 173349643
1-ethoxy-2,3-difluoro-4-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]benzene
CID 118965777
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene
CID 67729736
1-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2,3-difluoro-4-prop-2-enoxybenzene
CID 102290250
1-butoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]ethyl]benzene
CID 154607428
1-butoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzene;1-ethoxy-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene;1-methoxy-4-(4-propylcyclohexyl)benzene
CID 162050662

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-2,3-difluoro-4-[4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]phenyl]benzene?
The IUPAC name of 1-butoxy-2,3-difluoro-4-[4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]phenyl]benzene (CID 154607360) is 1-butoxy-2,3-difluoro-4-[4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]phenyl]benzene.
What is the SMILES notation for 1-butoxy-2,3-difluoro-4-[4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]phenyl]benzene?
The canonical SMILES for 1-butoxy-2,3-difluoro-4-[4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]phenyl]benzene is CCCCOc1ccc(-c2ccc(CCC3CCC(c4ccc(CCC)cc4)CC3)cc2)c(F)c1F.
What is the InChIKey of 1-butoxy-2,3-difluoro-4-[4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]phenyl]benzene?
The InChIKey is AYHCVRXLEWNDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F2O/c1-3-5-23-36-31-22-21-30(32(34)33(31)35)29-19-13-26(14-20-29)8-7-25-11-17-28(18-12-25)27-15-9-24(6-4-2)10-16-27/h9-10,13-16,19-22,25,28H,3-8,11-12,17-18,23H2,1-2H3.
What are the key properties of 1-butoxy-2,3-difluoro-4-[4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]phenyl]benzene?
1-butoxy-2,3-difluoro-4-[4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]phenyl]benzene has a molecular weight of 490.68 g/mol, XLogP of 9.67, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-2,3-difluoro-4-[4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]phenyl]benzene is sourced from PubChem (CID 154607360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).