1-[4-(4-butoxy-2,3-difluorophenyl)-4-[4-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluorophenyl]cyclohexyl]cyclohexane-1-carboxylic acid

C41H48F6O4 — CID 87399360

IUPAC1-[4-(4-butoxy-2,3-difluorophenyl)-4-[4-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluorophenyl]cyclohexyl]cyclohexane-1-carboxylic acid
SMILESCCCCCCOc1ccc(-c2ccc(C3(c4ccc(OCCCC)c(F)c4F)CCC(C4(C(=O)O)CCCCC4)CC3)c(F)c2F)c(F)c1F
InChIInChI=1S/C41H48F6O4/c1-3-5-7-11-25-51-31-16-13-28(34(43)37(31)46)27-12-14-29(35(44)33(27)42)41(30-15-17-32(38(47)36(30)45)50-24-6-4-2)22-18-26(19-23-41)40(39(48)49)20-9-8-10-21-40/h12-17,26H,3-11,18-25H2,1-2H3,(H,48,49)
InChIKeyBCYWKJVXSYAWCC-UHFFFAOYSA-N
MW718.82 g/mol
LogP11.84
Rot. Bonds15

About 1-[4-(4-butoxy-2,3-difluorophenyl)-4-[4-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluorophenyl]cyclohexyl]cyclohexane-1-carboxylic acid

1-[4-(4-butoxy-2,3-difluorophenyl)-4-[4-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluorophenyl]cyclohexyl]cyclohexane-1-carboxylic acid (PubChem CID 87399360) has the molecular formula C41H48F6O4 and a molecular weight of 718.82 g/mol. Its IUPAC name is 1-[4-(4-butoxy-2,3-difluorophenyl)-4-[4-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluorophenyl]cyclohexyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-butoxy-2,3-difluorophenyl)-4-[4-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluorophenyl]cyclohexyl]cyclohexane-1-carboxylic acid
PubChem CID87399360
Molecular FormulaC41H48F6O4
Molecular Weight718.82 g/mol
Exact Mass718.35
IUPAC Name1-[4-(4-butoxy-2,3-difluorophenyl)-4-[4-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluorophenyl]cyclohexyl]cyclohexane-1-carboxylic acid
SMILESCCCCCCOc1ccc(-c2ccc(C3(c4ccc(OCCCC)c(F)c4F)CCC(C4(C(=O)O)CCCCC4)CC3)c(F)c2F)c(F)c1F
InChIInChI=1S/C41H48F6O4/c1-3-5-7-11-25-51-31-16-13-28(34(43)37(31)46)27-12-14-29(35(44)33(27)42)41(30-15-17-32(38(47)36(30)45)50-24-6-4-2)22-18-26(19-23-41)40(39(48)49)20-9-8-10-21-40/h12-17,26H,3-11,18-25H2,1-2H3,(H,48,49)
InChIKeyBCYWKJVXSYAWCC-UHFFFAOYSA-N
XLogP11.84
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.82
LogP ≤ 511.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-(4-butoxy-2,3-difluorophenyl)-4-[4-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluorophenyl]cyclohexyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-butoxy-2,3-difluorophenyl)-4-[4-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluorophenyl]cyclohexyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[4-(4-butoxy-2,3-difluorophenyl)-4-[4-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluorophenyl]cyclohexyl]cyclohexane-1-carboxylic acid (CID 87399360) is 1-[4-(4-butoxy-2,3-difluorophenyl)-4-[4-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluorophenyl]cyclohexyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(4-butoxy-2,3-difluorophenyl)-4-[4-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluorophenyl]cyclohexyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[4-(4-butoxy-2,3-difluorophenyl)-4-[4-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluorophenyl]cyclohexyl]cyclohexane-1-carboxylic acid is CCCCCCOc1ccc(-c2ccc(C3(c4ccc(OCCCC)c(F)c4F)CCC(C4(C(=O)O)CCCCC4)CC3)c(F)c2F)c(F)c1F.
What is the InChIKey of 1-[4-(4-butoxy-2,3-difluorophenyl)-4-[4-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluorophenyl]cyclohexyl]cyclohexane-1-carboxylic acid?
The InChIKey is BCYWKJVXSYAWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48F6O4/c1-3-5-7-11-25-51-31-16-13-28(34(43)37(31)46)27-12-14-29(35(44)33(27)42)41(30-15-17-32(38(47)36(30)45)50-24-6-4-2)22-18-26(19-23-41)40(39(48)49)20-9-8-10-21-40/h12-17,26H,3-11,18-25H2,1-2H3,(H,48,49).
What are the key properties of 1-[4-(4-butoxy-2,3-difluorophenyl)-4-[4-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluorophenyl]cyclohexyl]cyclohexane-1-carboxylic acid?
1-[4-(4-butoxy-2,3-difluorophenyl)-4-[4-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluorophenyl]cyclohexyl]cyclohexane-1-carboxylic acid has a molecular weight of 718.82 g/mol, XLogP of 11.84, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butoxy-2,3-difluorophenyl)-4-[4-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluorophenyl]cyclohexyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 87399360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).