3,4-bis[(4-cyclohexyloxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid

C40H54N2O8 — CID 19069362

IUPAC3,4-bis[(4-cyclohexyloxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESCCCN(Cc1ccc(OC2CCCCC2)cc1)C(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)N(CCC)Cc1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C40H54N2O8/c1-3-23-41(25-27-15-19-31(20-16-27)49-29-11-7-5-8-12-29)37(43)33-34(36(40(47)48)35(33)39(45)46)38(44)42(24-4-2)26-28-17-21-32(22-18-28)50-30-13-9-6-10-14-30/h15-22,29-30,33-36H,3-14,23-26H2,1-2H3,(H,45,46)(H,47,48)
InChIKeyIUHXJUUFYMWKCO-UHFFFAOYSA-N
MW690.88 g/mol
LogP6.93
Rot. Bonds16

About 3,4-bis[(4-cyclohexyloxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid

3,4-bis[(4-cyclohexyloxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid (PubChem CID 19069362) has the molecular formula C40H54N2O8 and a molecular weight of 690.88 g/mol. Its IUPAC name is 3,4-bis[(4-cyclohexyloxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3,4-bis[(4-cyclohexyloxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
PubChem CID19069362
Molecular FormulaC40H54N2O8
Molecular Weight690.88 g/mol
Exact Mass690.39
IUPAC Name3,4-bis[(4-cyclohexyloxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESCCCN(Cc1ccc(OC2CCCCC2)cc1)C(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)N(CCC)Cc1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C40H54N2O8/c1-3-23-41(25-27-15-19-31(20-16-27)49-29-11-7-5-8-12-29)37(43)33-34(36(40(47)48)35(33)39(45)46)38(44)42(24-4-2)26-28-17-21-32(22-18-28)50-30-13-9-6-10-14-30/h15-22,29-30,33-36H,3-14,23-26H2,1-2H3,(H,45,46)(H,47,48)
InChIKeyIUHXJUUFYMWKCO-UHFFFAOYSA-N
XLogP6.93
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.88
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis[(4-cyclohexyloxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
The IUPAC name of 3,4-bis[(4-cyclohexyloxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid (CID 19069362) is 3,4-bis[(4-cyclohexyloxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid.
What is the SMILES notation for 3,4-bis[(4-cyclohexyloxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
The canonical SMILES for 3,4-bis[(4-cyclohexyloxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid is CCCN(Cc1ccc(OC2CCCCC2)cc1)C(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)N(CCC)Cc1ccc(OC2CCCCC2)cc1.
What is the InChIKey of 3,4-bis[(4-cyclohexyloxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
The InChIKey is IUHXJUUFYMWKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N2O8/c1-3-23-41(25-27-15-19-31(20-16-27)49-29-11-7-5-8-12-29)37(43)33-34(36(40(47)48)35(33)39(45)46)38(44)42(24-4-2)26-28-17-21-32(22-18-28)50-30-13-9-6-10-14-30/h15-22,29-30,33-36H,3-14,23-26H2,1-2H3,(H,45,46)(H,47,48).
What are the key properties of 3,4-bis[(4-cyclohexyloxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
3,4-bis[(4-cyclohexyloxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid has a molecular weight of 690.88 g/mol, XLogP of 6.93, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[(4-cyclohexyloxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid is sourced from PubChem (CID 19069362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).