bis[4-(3,4-difluorophenyl)cyclohexyl] 5-methylnonanedioate

C34H42F4O4 — CID 122542452

IUPACbis[4-(3,4-difluorophenyl)cyclohexyl] 5-methylnonanedioate
SMILESCC(CCCC(=O)OC1CCC(c2ccc(F)c(F)c2)CC1)CCCC(=O)OC1CCC(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C34H42F4O4/c1-22(4-2-6-33(39)41-27-14-8-23(9-15-27)25-12-18-29(35)31(37)20-25)5-3-7-34(40)42-28-16-10-24(11-17-28)26-13-19-30(36)32(38)21-26/h12-13,18-24,27-28H,2-11,14-17H2,1H3
InChIKeyRNSJHAFTUCKBNE-UHFFFAOYSA-N
MW590.70 g/mol
LogP9.06
Rot. Bonds12

About bis[4-(3,4-difluorophenyl)cyclohexyl] 5-methylnonanedioate

bis[4-(3,4-difluorophenyl)cyclohexyl] 5-methylnonanedioate (PubChem CID 122542452) has the molecular formula C34H42F4O4 and a molecular weight of 590.70 g/mol. Its IUPAC name is bis[4-(3,4-difluorophenyl)cyclohexyl] 5-methylnonanedioate.

Molecular Properties

Compound Namebis[4-(3,4-difluorophenyl)cyclohexyl] 5-methylnonanedioate
PubChem CID122542452
Molecular FormulaC34H42F4O4
Molecular Weight590.70 g/mol
Exact Mass590.30
IUPAC Namebis[4-(3,4-difluorophenyl)cyclohexyl] 5-methylnonanedioate
SMILESCC(CCCC(=O)OC1CCC(c2ccc(F)c(F)c2)CC1)CCCC(=O)OC1CCC(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C34H42F4O4/c1-22(4-2-6-33(39)41-27-14-8-23(9-15-27)25-12-18-29(35)31(37)20-25)5-3-7-34(40)42-28-16-10-24(11-17-28)26-13-19-30(36)32(38)21-26/h12-13,18-24,27-28H,2-11,14-17H2,1H3
InChIKeyRNSJHAFTUCKBNE-UHFFFAOYSA-N
XLogP9.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.70
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis[4-(3,4-difluorophenyl)cyclohexyl] 5-methylnonanedioate?
The IUPAC name of bis[4-(3,4-difluorophenyl)cyclohexyl] 5-methylnonanedioate (CID 122542452) is bis[4-(3,4-difluorophenyl)cyclohexyl] 5-methylnonanedioate.
What is the SMILES notation for bis[4-(3,4-difluorophenyl)cyclohexyl] 5-methylnonanedioate?
The canonical SMILES for bis[4-(3,4-difluorophenyl)cyclohexyl] 5-methylnonanedioate is CC(CCCC(=O)OC1CCC(c2ccc(F)c(F)c2)CC1)CCCC(=O)OC1CCC(c2ccc(F)c(F)c2)CC1.
What is the InChIKey of bis[4-(3,4-difluorophenyl)cyclohexyl] 5-methylnonanedioate?
The InChIKey is RNSJHAFTUCKBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F4O4/c1-22(4-2-6-33(39)41-27-14-8-23(9-15-27)25-12-18-29(35)31(37)20-25)5-3-7-34(40)42-28-16-10-24(11-17-28)26-13-19-30(36)32(38)21-26/h12-13,18-24,27-28H,2-11,14-17H2,1H3.
What are the key properties of bis[4-(3,4-difluorophenyl)cyclohexyl] 5-methylnonanedioate?
bis[4-(3,4-difluorophenyl)cyclohexyl] 5-methylnonanedioate has a molecular weight of 590.70 g/mol, XLogP of 9.06, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(3,4-difluorophenyl)cyclohexyl] 5-methylnonanedioate is sourced from PubChem (CID 122542452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).