1-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-propoxycyclohexyl)benzene

C33H39F3O2 — CID 89430400

IUPAC1-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-propoxycyclohexyl)benzene
SMILESCCCCOc1ccc(CCc2ccc(-c3ccc(C4CCC(OCCC)CC4)c(F)c3F)cc2)c(F)c1
InChIInChI=1S/C33H39F3O2/c1-3-5-21-38-28-17-14-26(31(34)22-28)11-8-23-6-9-24(10-7-23)29-18-19-30(33(36)32(29)35)25-12-15-27(16-13-25)37-20-4-2/h6-7,9-10,14,17-19,22,25,27H,3-5,8,11-13,15-16,20-21H2,1-2H3
InChIKeySAJHJZNERLABDJ-UHFFFAOYSA-N
MW524.67 g/mol
LogP9.19
Rot. Bonds12

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

1-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-propoxycyclohexyl)benzene (PubChem CID 89430400) has the molecular formula C33H39F3O2 and a molecular weight of 524.67 g/mol. Its IUPAC name is 1-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-propoxycyclohexyl)benzene.

Molecular Properties

Compound Name1-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-propoxycyclohexyl)benzene
PubChem CID89430400
Molecular FormulaC33H39F3O2
Molecular Weight524.67 g/mol
Exact Mass524.29
IUPAC Name1-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-propoxycyclohexyl)benzene
SMILESCCCCOc1ccc(CCc2ccc(-c3ccc(C4CCC(OCCC)CC4)c(F)c3F)cc2)c(F)c1
InChIInChI=1S/C33H39F3O2/c1-3-5-21-38-28-17-14-26(31(34)22-28)11-8-23-6-9-24(10-7-23)29-18-19-30(33(36)32(29)35)25-12-15-27(16-13-25)37-20-4-2/h6-7,9-10,14,17-19,22,25,27H,3-5,8,11-13,15-16,20-21H2,1-2H3
InChIKeySAJHJZNERLABDJ-UHFFFAOYSA-N
XLogP9.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.67
LogP ≤ 59.19
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

1-(4-butoxycyclohexyl)-4-[4-[(4-butoxy-2-fluorophenyl)methoxy]cyclohexyl]-2,3-difluorobenzene
CID 89430216
1-[4-[2-(4-ethoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene
CID 77471005
1-[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]phenyl]-2,3-difluoro-4-propylbenzene
CID 67734076
1-(4-butoxycyclohexyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene
CID 89430551
1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-2-fluorophenyl)phenyl]ethenyl]-2,3-difluorobenzene
CID 89430021
1-[4-[(4-but-3-enoxy-3-fluorophenyl)methoxy]cyclohexyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89430764
4-butoxy-1-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]ethyl]-2-fluorobenzene
CID 19008316
1-[4-[(E)-2-(4-but-3-enoxy-2-fluorophenyl)ethenyl]phenyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
CID 89430495
1-[4-[(E)-2-(4-butoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene
CID 89430983
1-but-3-enoxy-4-[[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorobenzene
CID 89430912
1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]phenyl]ethenyl]-2,3-difluorobenzene
CID 89430182
(4-ethoxy-2-fluorophenyl) 4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate
CID 89430944

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-propoxycyclohexyl)benzene?
The IUPAC name of 1-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-propoxycyclohexyl)benzene (CID 89430400) is 1-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-propoxycyclohexyl)benzene.
What is the SMILES notation for 1-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-propoxycyclohexyl)benzene?
The canonical SMILES for 1-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-propoxycyclohexyl)benzene is CCCCOc1ccc(CCc2ccc(-c3ccc(C4CCC(OCCC)CC4)c(F)c3F)cc2)c(F)c1.
What is the InChIKey of 1-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-propoxycyclohexyl)benzene?
The InChIKey is SAJHJZNERLABDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3O2/c1-3-5-21-38-28-17-14-26(31(34)22-28)11-8-23-6-9-24(10-7-23)29-18-19-30(33(36)32(29)35)25-12-15-27(16-13-25)37-20-4-2/h6-7,9-10,14,17-19,22,25,27H,3-5,8,11-13,15-16,20-21H2,1-2H3.
What are the key properties of 1-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-propoxycyclohexyl)benzene?
1-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-propoxycyclohexyl)benzene has a molecular weight of 524.67 g/mol, XLogP of 9.19, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-propoxycyclohexyl)benzene is sourced from PubChem (CID 89430400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).