2-[4-[4-(2,3-difluoro-4-methylphenyl)-3-fluorophenoxy]butyl]-6-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenoxy]hexanal

C37H36F6O4 — CID 134273661

IUPAC2-[4-[4-(2,3-difluoro-4-methylphenyl)-3-fluorophenoxy]butyl]-6-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenoxy]hexanal
SMILESCCOc1ccc(-c2ccc(OCCCCC(C=O)CCCCOc3ccc(-c4ccc(C)c(F)c4F)c(F)c3)cc2F)c(F)c1F
InChIInChI=1S/C37H36F6O4/c1-3-45-33-17-16-30(36(42)37(33)43)28-15-12-26(21-32(28)39)47-19-7-5-9-24(22-44)8-4-6-18-46-25-11-14-27(31(38)20-25)29-13-10-23(2)34(40)35(29)41/h10-17,20-22,24H,3-9,18-19H2,1-2H3
InChIKeyJEMDLNVIJOHXLI-UHFFFAOYSA-N
MW658.68 g/mol
LogP10.18
Rot. Bonds17

About 2-[4-[4-(2,3-difluoro-4-methylphenyl)-3-fluorophenoxy]butyl]-6-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenoxy]hexanal

2-[4-[4-(2,3-difluoro-4-methylphenyl)-3-fluorophenoxy]butyl]-6-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenoxy]hexanal (PubChem CID 134273661) has the molecular formula C37H36F6O4 and a molecular weight of 658.68 g/mol. Its IUPAC name is 2-[4-[4-(2,3-difluoro-4-methylphenyl)-3-fluorophenoxy]butyl]-6-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenoxy]hexanal.

Molecular Properties

Compound Name2-[4-[4-(2,3-difluoro-4-methylphenyl)-3-fluorophenoxy]butyl]-6-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenoxy]hexanal
PubChem CID134273661
Molecular FormulaC37H36F6O4
Molecular Weight658.68 g/mol
Exact Mass658.25
IUPAC Name2-[4-[4-(2,3-difluoro-4-methylphenyl)-3-fluorophenoxy]butyl]-6-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenoxy]hexanal
SMILESCCOc1ccc(-c2ccc(OCCCCC(C=O)CCCCOc3ccc(-c4ccc(C)c(F)c4F)c(F)c3)cc2F)c(F)c1F
InChIInChI=1S/C37H36F6O4/c1-3-45-33-17-16-30(36(42)37(33)43)28-15-12-26(21-32(28)39)47-19-7-5-9-24(22-44)8-4-6-18-46-25-11-14-27(31(38)20-25)29-13-10-23(2)34(40)35(29)41/h10-17,20-22,24H,3-9,18-19H2,1-2H3
InChIKeyJEMDLNVIJOHXLI-UHFFFAOYSA-N
XLogP10.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.68
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[5-ethenyl-9-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenoxy]nonoxy]-2-fluorophenyl]-2,3-difluorophenol
CID 134277315
1-ethoxy-2,3-difluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)benzene
CID 118191513
1-butoxy-2,3-difluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)benzene
CID 118191516
4-[[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexane-1-carbaldehyde
CID 130282022
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-methylbenzene
CID 118188447
2,3-difluoro-1-(2-fluoro-4-methylphenyl)-4-octoxybenzene
CID 58500753
2-fluoro-4-hexoxy-1-methylbenzene
CID 58718900
2-(4-but-3-enoxy-2-fluorophenyl)-5-[(2,3-difluoro-4-methylphenoxy)methyl]pyrimidine
CID 58141516
2-fluoro-1-methyl-4-(4-methylpentoxy)benzene
CID 107171422
2-(4-ethoxy-3-fluorophenoxy)ethanamine
CID 96670711
2-fluoro-4-(4-methoxybutoxy)-1-methylbenzene
CID 107171353
1-butoxy-4-[2-[4-[13-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]-3-fluorophenoxy]-7,7-difluorotridecoxy]-2-fluorophenyl]ethyl]-2,3-difluorobenzene
CID 134273785

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,3-difluoro-4-methylphenyl)-3-fluorophenoxy]butyl]-6-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenoxy]hexanal?
The IUPAC name of 2-[4-[4-(2,3-difluoro-4-methylphenyl)-3-fluorophenoxy]butyl]-6-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenoxy]hexanal (CID 134273661) is 2-[4-[4-(2,3-difluoro-4-methylphenyl)-3-fluorophenoxy]butyl]-6-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenoxy]hexanal.
What is the SMILES notation for 2-[4-[4-(2,3-difluoro-4-methylphenyl)-3-fluorophenoxy]butyl]-6-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenoxy]hexanal?
The canonical SMILES for 2-[4-[4-(2,3-difluoro-4-methylphenyl)-3-fluorophenoxy]butyl]-6-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenoxy]hexanal is CCOc1ccc(-c2ccc(OCCCCC(C=O)CCCCOc3ccc(-c4ccc(C)c(F)c4F)c(F)c3)cc2F)c(F)c1F.
What is the InChIKey of 2-[4-[4-(2,3-difluoro-4-methylphenyl)-3-fluorophenoxy]butyl]-6-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenoxy]hexanal?
The InChIKey is JEMDLNVIJOHXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F6O4/c1-3-45-33-17-16-30(36(42)37(33)43)28-15-12-26(21-32(28)39)47-19-7-5-9-24(22-44)8-4-6-18-46-25-11-14-27(31(38)20-25)29-13-10-23(2)34(40)35(29)41/h10-17,20-22,24H,3-9,18-19H2,1-2H3.
What are the key properties of 2-[4-[4-(2,3-difluoro-4-methylphenyl)-3-fluorophenoxy]butyl]-6-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenoxy]hexanal?
2-[4-[4-(2,3-difluoro-4-methylphenyl)-3-fluorophenoxy]butyl]-6-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenoxy]hexanal has a molecular weight of 658.68 g/mol, XLogP of 10.18, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,3-difluoro-4-methylphenyl)-3-fluorophenoxy]butyl]-6-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenoxy]hexanal is sourced from PubChem (CID 134273661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).