1-[4-[(E)-2-(4-butoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene

C33H37F3O2 — CID 89430983

IUPAC1-[4-[(E)-2-(4-butoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene
SMILESCCCCOc1ccc(/C=C/C2CCC(c3ccc(-c4ccc(OCCC)cc4)c(F)c3F)CC2)c(F)c1
InChIInChI=1S/C33H37F3O2/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/h8,11-19,22-24H,3-7,9-10,20-21H2,1-2H3/b11-8+
InChIKeyDDKAFNJEBIOMLI-DHZHZOJOSA-N
MW522.65 g/mol
LogP9.73
Rot. Bonds11

About 1-[4-[(E)-2-(4-butoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene

1-[4-[(E)-2-(4-butoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene (PubChem CID 89430983) has the molecular formula C33H37F3O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 1-[4-[(E)-2-(4-butoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene.

Molecular Properties

Compound Name1-[4-[(E)-2-(4-butoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene
PubChem CID89430983
Molecular FormulaC33H37F3O2
Molecular Weight522.65 g/mol
Exact Mass522.27
IUPAC Name1-[4-[(E)-2-(4-butoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene
SMILESCCCCOc1ccc(/C=C/C2CCC(c3ccc(-c4ccc(OCCC)cc4)c(F)c3F)CC2)c(F)c1
InChIInChI=1S/C33H37F3O2/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/h8,11-19,22-24H,3-7,9-10,20-21H2,1-2H3/b11-8+
InChIKeyDDKAFNJEBIOMLI-DHZHZOJOSA-N
XLogP9.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 59.73
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-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxyphenyl)phenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene
CID 89430128
1-(4-butoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluorobenzene
CID 89430582
1-but-3-enoxy-4-[(E)-2-[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene
CID 89430358
1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluorobenzene
CID 89429642
1-[4-[(E)-2-(4-but-3-enoxy-2-fluorophenyl)ethenyl]cyclohexyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
CID 89430461
1-[4-[(E)-2-[4-(ethoxymethyl)-2-fluorophenyl]ethenyl]cyclohexyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene
CID 89124871
1-[4-[(E)-2-(4-but-3-enoxy-2-fluorophenyl)ethenyl]phenyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
CID 89430495
[4-[4-[2-[4-(4-ethoxy-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluorophenyl]phenyl]methanol
CID 77470327
1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-2-fluorophenyl)phenyl]ethenyl]-2,3-difluorobenzene
CID 89430021
1-(4-ethoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-2-fluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene
CID 89430585
1-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-propoxycyclohexyl)benzene
CID 89430400
4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexan-1-one
CID 89429555

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-(4-butoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene?
The IUPAC name of 1-[4-[(E)-2-(4-butoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene (CID 89430983) is 1-[4-[(E)-2-(4-butoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene.
What is the SMILES notation for 1-[4-[(E)-2-(4-butoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene?
The canonical SMILES for 1-[4-[(E)-2-(4-butoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene is CCCCOc1ccc(/C=C/C2CCC(c3ccc(-c4ccc(OCCC)cc4)c(F)c3F)CC2)c(F)c1.
What is the InChIKey of 1-[4-[(E)-2-(4-butoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene?
The InChIKey is DDKAFNJEBIOMLI-DHZHZOJOSA-N. The full InChI is InChI=1S/C33H37F3O2/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/h8,11-19,22-24H,3-7,9-10,20-21H2,1-2H3/b11-8+.
What are the key properties of 1-[4-[(E)-2-(4-butoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene?
1-[4-[(E)-2-(4-butoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene has a molecular weight of 522.65 g/mol, XLogP of 9.73, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-(4-butoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene is sourced from PubChem (CID 89430983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).