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

C31H33F3O3 — CID 89429595

IUPAC1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
SMILESC=CCCOc1ccc(C2CCC(COc3ccc(-c4ccc(OCC)cc4)c(F)c3F)CC2)cc1F
InChIInChI=1S/C31H33F3O3/c1-3-5-18-36-28-16-12-24(19-27(28)32)22-8-6-21(7-9-22)20-37-29-17-15-26(30(33)31(29)34)23-10-13-25(14-11-23)35-4-2/h3,10-17,19,21-22H,1,4-9,18,20H2,2H3
InChIKeyBTIDQFCEKITUIT-UHFFFAOYSA-N
MW510.60 g/mol
LogP8.48
Rot. Bonds11

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

1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-ethoxyphenyl)-2,3-difluorobenzene (PubChem CID 89429595) has the molecular formula C31H33F3O3 and a molecular weight of 510.60 g/mol. Its IUPAC name is 1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-ethoxyphenyl)-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
PubChem CID89429595
Molecular FormulaC31H33F3O3
Molecular Weight510.60 g/mol
Exact Mass510.24
IUPAC Name1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
SMILESC=CCCOc1ccc(C2CCC(COc3ccc(-c4ccc(OCC)cc4)c(F)c3F)CC2)cc1F
InChIInChI=1S/C31H33F3O3/c1-3-5-18-36-28-16-12-24(19-27(28)32)22-8-6-21(7-9-22)20-37-29-17-15-26(30(33)31(29)34)23-10-13-25(14-11-23)35-4-2/h3,10-17,19,21-22H,1,4-9,18,20H2,2H3
InChIKeyBTIDQFCEKITUIT-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-3-fluorophenyl)cyclohexyl]methoxy]-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-butoxyphenyl)-2,3-difluorobenzene
CID 89429614
1-[4-[(4-but-3-enoxy-2-fluorophenoxy)methyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89431099
1-[[4-(4-butoxy-3-fluorophenyl)cyclohexyl]methoxy]-2,3-difluoro-4-(4-propoxyphenyl)benzene
CID 89429869
1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-4-butoxy-2,3-difluorobenzene
CID 67730090
1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]methoxy]-2,3-difluoro-4-(4-prop-1-enylphenyl)benzene
CID 77470533
1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
CID 89430111
1-[4-[[4-(4-ethenylphenyl)cyclohexyl]methoxy]-3-fluorophenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607142
1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67730129
1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89429667
1-[4-[4-[(4-ethenylcyclohexyl)methoxy]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607241
1-ethoxy-4-[4-[[4-(4-ethoxyphenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorobenzene
CID 89430115
1-[[4-[4-(4-but-3-enylcyclohexyl)phenyl]cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene
CID 154607274

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-ethoxyphenyl)-2,3-difluorobenzene?
The IUPAC name of 1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-ethoxyphenyl)-2,3-difluorobenzene (CID 89429595) is 1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-ethoxyphenyl)-2,3-difluorobenzene.
What is the SMILES notation for 1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-ethoxyphenyl)-2,3-difluorobenzene?
The canonical SMILES for 1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-ethoxyphenyl)-2,3-difluorobenzene is C=CCCOc1ccc(C2CCC(COc3ccc(-c4ccc(OCC)cc4)c(F)c3F)CC2)cc1F.
What is the InChIKey of 1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-ethoxyphenyl)-2,3-difluorobenzene?
The InChIKey is BTIDQFCEKITUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3O3/c1-3-5-18-36-28-16-12-24(19-27(28)32)22-8-6-21(7-9-22)20-37-29-17-15-26(30(33)31(29)34)23-10-13-25(14-11-23)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-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-ethoxyphenyl)-2,3-difluorobenzene?
1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-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-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-ethoxyphenyl)-2,3-difluorobenzene is sourced from PubChem (CID 89429595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).