2-[4-[[5-[3-(2-bicyclo[2.2.1]heptanyl)-2-carboxyphenyl]-2-bicyclo[2.2.1]heptanyl]methyl]cyclohexyl]-6-(4-methylcyclohexyl)benzoic acid

C42H54O4 — CID 146264782

IUPAC2-[4-[[5-[3-(2-bicyclo[2.2.1]heptanyl)-2-carboxyphenyl]-2-bicyclo[2.2.1]heptanyl]methyl]cyclohexyl]-6-(4-methylcyclohexyl)benzoic acid
SMILESCC1CCC(c2cccc(C3CCC(CC4CC5CC4CC5c4cccc(C5CC6CCC5C6)c4C(=O)O)CC3)c2C(=O)O)CC1
InChIInChI=1S/C42H54O4/c1-24-8-13-27(14-9-24)33-4-2-5-34(39(33)41(43)44)28-15-10-25(11-16-28)18-30-21-32-22-31(30)23-38(32)36-7-3-6-35(40(36)42(45)46)37-20-26-12-17-29(37)19-26/h2-7,24-32,37-38H,8-23H2,1H3,(H,43,44)(H,45,46)
InChIKeyIXCNHSOXWPMQSN-UHFFFAOYSA-N
MW622.89 g/mol
LogP10.77
Rot. Bonds8

About 2-[4-[[5-[3-(2-bicyclo[2.2.1]heptanyl)-2-carboxyphenyl]-2-bicyclo[2.2.1]heptanyl]methyl]cyclohexyl]-6-(4-methylcyclohexyl)benzoic acid

2-[4-[[5-[3-(2-bicyclo[2.2.1]heptanyl)-2-carboxyphenyl]-2-bicyclo[2.2.1]heptanyl]methyl]cyclohexyl]-6-(4-methylcyclohexyl)benzoic acid (PubChem CID 146264782) has the molecular formula C42H54O4 and a molecular weight of 622.89 g/mol. Its IUPAC name is 2-[4-[[5-[3-(2-bicyclo[2.2.1]heptanyl)-2-carboxyphenyl]-2-bicyclo[2.2.1]heptanyl]methyl]cyclohexyl]-6-(4-methylcyclohexyl)benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-[3-(2-bicyclo[2.2.1]heptanyl)-2-carboxyphenyl]-2-bicyclo[2.2.1]heptanyl]methyl]cyclohexyl]-6-(4-methylcyclohexyl)benzoic acid
PubChem CID146264782
Molecular FormulaC42H54O4
Molecular Weight622.89 g/mol
Exact Mass622.40
IUPAC Name2-[4-[[5-[3-(2-bicyclo[2.2.1]heptanyl)-2-carboxyphenyl]-2-bicyclo[2.2.1]heptanyl]methyl]cyclohexyl]-6-(4-methylcyclohexyl)benzoic acid
SMILESCC1CCC(c2cccc(C3CCC(CC4CC5CC4CC5c4cccc(C5CC6CCC5C6)c4C(=O)O)CC3)c2C(=O)O)CC1
InChIInChI=1S/C42H54O4/c1-24-8-13-27(14-9-24)33-4-2-5-34(39(33)41(43)44)28-15-10-25(11-16-28)18-30-21-32-22-31(30)23-38(32)36-7-3-6-35(40(36)42(45)46)37-20-26-12-17-29(37)19-26/h2-7,24-32,37-38H,8-23H2,1H3,(H,43,44)(H,45,46)
InChIKeyIXCNHSOXWPMQSN-UHFFFAOYSA-N
XLogP10.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.89
LogP ≤ 510.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[4-[[5-[3-(2-bicyclo[2.2.1]heptanyl)-2-carboxyphenyl]-2-bicyclo[2.2.1]heptanyl]methyl]cyclohexyl]-6-(4-methylcyclohexyl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[3-(2-bicyclo[2.2.1]heptanyl)-2-carboxyphenyl]-2-bicyclo[2.2.1]heptanyl]methyl]cyclohexyl]-6-(4-methylcyclohexyl)benzoic acid?
The IUPAC name of 2-[4-[[5-[3-(2-bicyclo[2.2.1]heptanyl)-2-carboxyphenyl]-2-bicyclo[2.2.1]heptanyl]methyl]cyclohexyl]-6-(4-methylcyclohexyl)benzoic acid (CID 146264782) is 2-[4-[[5-[3-(2-bicyclo[2.2.1]heptanyl)-2-carboxyphenyl]-2-bicyclo[2.2.1]heptanyl]methyl]cyclohexyl]-6-(4-methylcyclohexyl)benzoic acid.
What is the SMILES notation for 2-[4-[[5-[3-(2-bicyclo[2.2.1]heptanyl)-2-carboxyphenyl]-2-bicyclo[2.2.1]heptanyl]methyl]cyclohexyl]-6-(4-methylcyclohexyl)benzoic acid?
The canonical SMILES for 2-[4-[[5-[3-(2-bicyclo[2.2.1]heptanyl)-2-carboxyphenyl]-2-bicyclo[2.2.1]heptanyl]methyl]cyclohexyl]-6-(4-methylcyclohexyl)benzoic acid is CC1CCC(c2cccc(C3CCC(CC4CC5CC4CC5c4cccc(C5CC6CCC5C6)c4C(=O)O)CC3)c2C(=O)O)CC1.
What is the InChIKey of 2-[4-[[5-[3-(2-bicyclo[2.2.1]heptanyl)-2-carboxyphenyl]-2-bicyclo[2.2.1]heptanyl]methyl]cyclohexyl]-6-(4-methylcyclohexyl)benzoic acid?
The InChIKey is IXCNHSOXWPMQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54O4/c1-24-8-13-27(14-9-24)33-4-2-5-34(39(33)41(43)44)28-15-10-25(11-16-28)18-30-21-32-22-31(30)23-38(32)36-7-3-6-35(40(36)42(45)46)37-20-26-12-17-29(37)19-26/h2-7,24-32,37-38H,8-23H2,1H3,(H,43,44)(H,45,46).
What are the key properties of 2-[4-[[5-[3-(2-bicyclo[2.2.1]heptanyl)-2-carboxyphenyl]-2-bicyclo[2.2.1]heptanyl]methyl]cyclohexyl]-6-(4-methylcyclohexyl)benzoic acid?
2-[4-[[5-[3-(2-bicyclo[2.2.1]heptanyl)-2-carboxyphenyl]-2-bicyclo[2.2.1]heptanyl]methyl]cyclohexyl]-6-(4-methylcyclohexyl)benzoic acid has a molecular weight of 622.89 g/mol, XLogP of 10.77, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[3-(2-bicyclo[2.2.1]heptanyl)-2-carboxyphenyl]-2-bicyclo[2.2.1]heptanyl]methyl]cyclohexyl]-6-(4-methylcyclohexyl)benzoic acid is sourced from PubChem (CID 146264782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).