1-[4-[(4-but-3-enoxy-2-fluorophenoxy)methyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene

C31H33F3O3 — CID 89431099

IUPAC1-[4-[(4-but-3-enoxy-2-fluorophenoxy)methyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
SMILESC=CCCOc1ccc(OCC2CCC(c3ccc(-c4ccc(OCC)cc4)c(F)c3F)CC2)c(F)c1
InChIInChI=1S/C31H33F3O3/c1-3-5-18-36-25-14-17-29(28(32)19-25)37-20-21-6-8-22(9-7-21)26-15-16-27(31(34)30(26)33)23-10-12-24(13-11-23)35-4-2/h3,10-17,19,21-22H,1,4-9,18,20H2,2H3
InChIKeyXWXBGLKUBLZDQR-UHFFFAOYSA-N
MW510.60 g/mol
LogP8.48
Rot. Bonds11

About 1-[4-[(4-but-3-enoxy-2-fluorophenoxy)methyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene

1-[4-[(4-but-3-enoxy-2-fluorophenoxy)methyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene (PubChem CID 89431099) has the molecular formula C31H33F3O3 and a molecular weight of 510.60 g/mol. Its IUPAC name is 1-[4-[(4-but-3-enoxy-2-fluorophenoxy)methyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[4-[(4-but-3-enoxy-2-fluorophenoxy)methyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
PubChem CID89431099
Molecular FormulaC31H33F3O3
Molecular Weight510.60 g/mol
Exact Mass510.24
IUPAC Name1-[4-[(4-but-3-enoxy-2-fluorophenoxy)methyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
SMILESC=CCCOc1ccc(OCC2CCC(c3ccc(-c4ccc(OCC)cc4)c(F)c3F)CC2)c(F)c1
InChIInChI=1S/C31H33F3O3/c1-3-5-18-36-25-14-17-29(28(32)19-25)37-20-21-6-8-22(9-7-21)26-15-16-27(31(34)30(26)33)23-10-12-24(13-11-23)35-4-2/h3,10-17,19,21-22H,1,4-9,18,20H2,2H3
InChIKeyXWXBGLKUBLZDQR-UHFFFAOYSA-N
XLogP8.48
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-[(4-but-3-enoxy-2-fluorophenoxy)methyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene with MolForge

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Related Compounds

1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89429595
1-ethoxy-4-[4-[[4-(4-ethoxyphenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorobenzene
CID 89430115
1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89429614
1-[4-[(4-but-3-enoxy-3-fluorophenyl)methoxy]cyclohexyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89430764
1-(4-butoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-pent-4-enoxyphenoxy)methyl]cyclohexyl]benzene
CID 89430953
(4-but-3-enoxy-3-fluorophenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate
CID 89431105
[4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl] 4-(4-ethoxyphenyl)-2,3-difluorobenzoate
CID 89430165
4-[[4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl]methoxy]-3-fluorophenol
CID 147479456
1-but-3-enoxy-4-[[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorobenzene
CID 89430912
1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
CID 89430111
1-[4-[(E)-2-(4-but-3-enoxy-2-fluorophenyl)ethenyl]phenyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
CID 89430495
(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-[(4-but-3-enoxy-2-fluorophenoxy)methyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene?
The IUPAC name of 1-[4-[(4-but-3-enoxy-2-fluorophenoxy)methyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene (CID 89431099) is 1-[4-[(4-but-3-enoxy-2-fluorophenoxy)methyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene.
What is the SMILES notation for 1-[4-[(4-but-3-enoxy-2-fluorophenoxy)methyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene?
The canonical SMILES for 1-[4-[(4-but-3-enoxy-2-fluorophenoxy)methyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene is C=CCCOc1ccc(OCC2CCC(c3ccc(-c4ccc(OCC)cc4)c(F)c3F)CC2)c(F)c1.
What is the InChIKey of 1-[4-[(4-but-3-enoxy-2-fluorophenoxy)methyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene?
The InChIKey is XWXBGLKUBLZDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3O3/c1-3-5-18-36-25-14-17-29(28(32)19-25)37-20-21-6-8-22(9-7-21)26-15-16-27(31(34)30(26)33)23-10-12-24(13-11-23)35-4-2/h3,10-17,19,21-22H,1,4-9,18,20H2,2H3.
What are the key properties of 1-[4-[(4-but-3-enoxy-2-fluorophenoxy)methyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene?
1-[4-[(4-but-3-enoxy-2-fluorophenoxy)methyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene has a molecular weight of 510.60 g/mol, XLogP of 8.48, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-but-3-enoxy-2-fluorophenoxy)methyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene is sourced from PubChem (CID 89431099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).