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

C33H37F3O3 — CID 89429614

IUPAC1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxyphenyl)-2,3-difluorobenzene
SMILESC=CCCOc1ccc(C2CCC(COc3ccc(-c4ccc(OCCCC)cc4)c(F)c3F)CC2)cc1F
InChIInChI=1S/C33H37F3O3/c1-3-5-19-37-27-14-11-25(12-15-27)28-16-18-31(33(36)32(28)35)39-22-23-7-9-24(10-8-23)26-13-17-30(29(34)21-26)38-20-6-4-2/h4,11-18,21,23-24H,2-3,5-10,19-20,22H2,1H3
InChIKeyFSYHDBDGYGRTSV-UHFFFAOYSA-N
MW538.65 g/mol
LogP9.26
Rot. Bonds13

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

1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxyphenyl)-2,3-difluorobenzene (PubChem CID 89429614) 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)cyclohexyl]methoxy]-4-(4-butoxyphenyl)-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxyphenyl)-2,3-difluorobenzene
PubChem CID89429614
Molecular FormulaC33H37F3O3
Molecular Weight538.65 g/mol
Exact Mass538.27
IUPAC Name1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxyphenyl)-2,3-difluorobenzene
SMILESC=CCCOc1ccc(C2CCC(COc3ccc(-c4ccc(OCCCC)cc4)c(F)c3F)CC2)cc1F
InChIInChI=1S/C33H37F3O3/c1-3-5-19-37-27-14-11-25(12-15-27)28-16-18-31(33(36)32(28)35)39-22-23-7-9-24(10-8-23)26-13-17-30(29(34)21-26)38-20-6-4-2/h4,11-18,21,23-24H,2-3,5-10,19-20,22H2,1H3
InChIKeyFSYHDBDGYGRTSV-UHFFFAOYSA-N
XLogP9.26
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 ≤ 59.26
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'}

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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-[[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-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
CID 89430111
1-[4-[(4-but-3-enoxy-2-fluorophenoxy)methyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89431099
1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67730129
1-[4-[(4-but-3-enoxy-3-fluorophenyl)methoxy]cyclohexyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89430764
1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-hexoxybenzene
CID 67730045
1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]methoxy]-2,3-difluoro-4-(4-prop-1-enylphenyl)benzene
CID 77470533
2,3-difluoro-1-[4-[2-fluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]phenyl]-4-hexoxybenzene
CID 67730040
1-[[4-(4-butoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene
CID 89430279
1-[4-[[4-(4-ethenylphenyl)cyclohexyl]methoxy]-3-fluorophenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607142

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxyphenyl)-2,3-difluorobenzene?
The IUPAC name of 1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxyphenyl)-2,3-difluorobenzene (CID 89429614) is 1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxyphenyl)-2,3-difluorobenzene.
What is the SMILES notation for 1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxyphenyl)-2,3-difluorobenzene?
The canonical SMILES for 1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxyphenyl)-2,3-difluorobenzene is C=CCCOc1ccc(C2CCC(COc3ccc(-c4ccc(OCCCC)cc4)c(F)c3F)CC2)cc1F.
What is the InChIKey of 1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxyphenyl)-2,3-difluorobenzene?
The InChIKey is FSYHDBDGYGRTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3O3/c1-3-5-19-37-27-14-11-25(12-15-27)28-16-18-31(33(36)32(28)35)39-22-23-7-9-24(10-8-23)26-13-17-30(29(34)21-26)38-20-6-4-2/h4,11-18,21,23-24H,2-3,5-10,19-20,22H2,1H3.
What are the key properties of 1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxyphenyl)-2,3-difluorobenzene?
1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxyphenyl)-2,3-difluorobenzene has a molecular weight of 538.65 g/mol, XLogP of 9.26, 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)cyclohexyl]methoxy]-4-(4-butoxyphenyl)-2,3-difluorobenzene is sourced from PubChem (CID 89429614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).