1-[4-[(4-but-3-enoxy-3-fluorophenyl)methoxy]cyclohexyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene

C33H37F3O3 — CID 89430764

IUPAC1-[4-[(4-but-3-enoxy-3-fluorophenyl)methoxy]cyclohexyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
SMILESC=CCCOc1ccc(COC2CCC(c3ccc(-c4ccc(OCCCC)cc4)c(F)c3F)CC2)cc1F
InChIInChI=1S/C33H37F3O3/c1-3-5-19-37-26-12-8-24(9-13-26)28-16-17-29(33(36)32(28)35)25-10-14-27(15-11-25)39-22-23-7-18-31(30(34)21-23)38-20-6-4-2/h4,7-9,12-13,16-18,21,25,27H,2-3,5-6,10-11,14-15,19-20,22H2,1H3
InChIKeyPWCDLEZBVQRLAG-UHFFFAOYSA-N
MW538.65 g/mol
LogP9.15
Rot. Bonds13

About 1-[4-[(4-but-3-enoxy-3-fluorophenyl)methoxy]cyclohexyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene

1-[4-[(4-but-3-enoxy-3-fluorophenyl)methoxy]cyclohexyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene (PubChem CID 89430764) has the molecular formula C33H37F3O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is 1-[4-[(4-but-3-enoxy-3-fluorophenyl)methoxy]cyclohexyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[4-[(4-but-3-enoxy-3-fluorophenyl)methoxy]cyclohexyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
PubChem CID89430764
Molecular FormulaC33H37F3O3
Molecular Weight538.65 g/mol
Exact Mass538.27
IUPAC Name1-[4-[(4-but-3-enoxy-3-fluorophenyl)methoxy]cyclohexyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
SMILESC=CCCOc1ccc(COC2CCC(c3ccc(-c4ccc(OCCCC)cc4)c(F)c3F)CC2)cc1F
InChIInChI=1S/C33H37F3O3/c1-3-5-19-37-26-12-8-24(9-13-26)28-16-17-29(33(36)32(28)35)25-10-14-27(15-11-25)39-22-23-7-18-31(30(34)21-23)38-20-6-4-2/h4,7-9,12-13,16-18,21,25,27H,2-3,5-6,10-11,14-15,19-20,22H2,1H3
InChIKeyPWCDLEZBVQRLAG-UHFFFAOYSA-N
XLogP9.15
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 59.15
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-3-fluorophenyl)methoxy]cyclohexyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene with MolForge

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Related Compounds

1-but-3-enoxy-4-[[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorobenzene
CID 89430912
1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-prop-2-enoxyphenyl)methoxy]phenyl]benzene
CID 89430512
1-but-3-enoxy-4-[[4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]phenyl]methoxy]-2,3-difluorobenzene
CID 89430565
1-[4-[(4-but-3-enoxy-2-fluorophenoxy)methyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89431099
(4-but-3-enoxy-3-fluorophenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate
CID 89431105
1-[4-[(4-but-3-enoxy-3-fluorophenoxy)methyl]phenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89430722
1-[4-[(E)-2-(4-but-3-enoxy-2-fluorophenyl)ethenyl]phenyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
CID 89430495
1-but-3-enoxy-4-[(E)-2-[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene
CID 89430358
[4-(4-butoxyphenyl)-2,3-difluorophenyl] 4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate
CID 89430104
1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89429614
[4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl] 4-(4-ethoxyphenyl)-2,3-difluorobenzoate
CID 89430165
1-(4-butoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-pent-4-enoxyphenoxy)methyl]cyclohexyl]benzene
CID 89430953

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-but-3-enoxy-3-fluorophenyl)methoxy]cyclohexyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene?
The IUPAC name of 1-[4-[(4-but-3-enoxy-3-fluorophenyl)methoxy]cyclohexyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene (CID 89430764) is 1-[4-[(4-but-3-enoxy-3-fluorophenyl)methoxy]cyclohexyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene.
What is the SMILES notation for 1-[4-[(4-but-3-enoxy-3-fluorophenyl)methoxy]cyclohexyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene?
The canonical SMILES for 1-[4-[(4-but-3-enoxy-3-fluorophenyl)methoxy]cyclohexyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene is C=CCCOc1ccc(COC2CCC(c3ccc(-c4ccc(OCCCC)cc4)c(F)c3F)CC2)cc1F.
What is the InChIKey of 1-[4-[(4-but-3-enoxy-3-fluorophenyl)methoxy]cyclohexyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene?
The InChIKey is PWCDLEZBVQRLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3O3/c1-3-5-19-37-26-12-8-24(9-13-26)28-16-17-29(33(36)32(28)35)25-10-14-27(15-11-25)39-22-23-7-18-31(30(34)21-23)38-20-6-4-2/h4,7-9,12-13,16-18,21,25,27H,2-3,5-6,10-11,14-15,19-20,22H2,1H3.
What are the key properties of 1-[4-[(4-but-3-enoxy-3-fluorophenyl)methoxy]cyclohexyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene?
1-[4-[(4-but-3-enoxy-3-fluorophenyl)methoxy]cyclohexyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene has a molecular weight of 538.65 g/mol, XLogP of 9.15, 13 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-3-fluorophenyl)methoxy]cyclohexyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene is sourced from PubChem (CID 89430764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).