[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate

C30H37F3O3 — CID 143777057

IUPAC[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCOc1ccc(-c2ccc(OC(=O)C3CCC(C4CCC(C)CC4)CC3)c(F)c2F)cc1F
InChIInChI=1S/C30H37F3O3/c1-3-4-17-35-26-15-13-23(18-25(26)31)24-14-16-27(29(33)28(24)32)36-30(34)22-11-9-21(10-12-22)20-7-5-19(2)6-8-20/h13-16,18-22H,3-12,17H2,1-2H3
InChIKeyGFWQZKQWCLBENC-UHFFFAOYSA-N
MW502.62 g/mol
LogP8.49
Rot. Bonds8

About [4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate

[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 143777057) has the molecular formula C30H37F3O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is [4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID143777057
Molecular FormulaC30H37F3O3
Molecular Weight502.62 g/mol
Exact Mass502.27
IUPAC Name[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCOc1ccc(-c2ccc(OC(=O)C3CCC(C4CCC(C)CC4)CC3)c(F)c2F)cc1F
InChIInChI=1S/C30H37F3O3/c1-3-4-17-35-26-15-13-23(18-25(26)31)24-14-16-27(29(33)28(24)32)36-30(34)22-11-9-21(10-12-22)20-7-5-19(2)6-8-20/h13-16,18-22H,3-12,17H2,1-2H3
InChIKeyGFWQZKQWCLBENC-UHFFFAOYSA-N
XLogP8.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 88997781
[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenyl] cyclohexanecarboxylate
CID 141271545
(4-ethoxy-2-fluorophenyl) 4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate
CID 89430944
[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 19767216
[4-(4-butoxyphenyl)-2,3-difluorophenyl] 4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate
CID 89430104
(2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate
CID 19103489
2,3-difluoro-1-[3-fluoro-4-(4-methylcyclohexyl)phenyl]-4-propoxybenzene
CID 59874030
(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 19103478
[2-fluoro-4-(5-methylpyrimidin-2-yl)phenyl] 4-methylcyclohexane-1-carboxylate
CID 20717074
1-ethoxy-2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)benzene
CID 118191581
[2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] 3-butylcyclobutane-1-carboxylate
CID 19430949
(2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)phenyl]benzene
CID 91270931

Frequently Asked Questions

What is the IUPAC name of [4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate (CID 143777057) is [4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate is CCCCOc1ccc(-c2ccc(OC(=O)C3CCC(C4CCC(C)CC4)CC3)c(F)c2F)cc1F.
What is the InChIKey of [4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is GFWQZKQWCLBENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3O3/c1-3-4-17-35-26-15-13-23(18-25(26)31)24-14-16-27(29(33)28(24)32)36-30(34)22-11-9-21(10-12-22)20-7-5-19(2)6-8-20/h13-16,18-22H,3-12,17H2,1-2H3.
What are the key properties of [4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 502.62 g/mol, XLogP of 8.49, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 143777057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).