1-N',1-N'-bis[1-hydroxy-4-methyl-1,1-bis(4-methylphenyl)pentan-2-yl]cyclohexane-1,1-dicarboxamide

C48H62N2O4 — CID 77217456

IUPAC1-N',1-N'-bis[1-hydroxy-4-methyl-1,1-bis(4-methylphenyl)pentan-2-yl]cyclohexane-1,1-dicarboxamide
SMILESCc1ccc(C(O)(c2ccc(C)cc2)C(CC(C)C)N(C(=O)C2(C(N)=O)CCCCC2)C(CC(C)C)C(O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C48H62N2O4/c1-32(2)30-42(47(53,38-20-12-34(5)13-21-38)39-22-14-35(6)15-23-39)50(45(52)46(44(49)51)28-10-9-11-29-46)43(31-33(3)4)48(54,40-24-16-36(7)17-25-40)41-26-18-37(8)19-27-41/h12-27,32-33,42-43,53-54H,9-11,28-31H2,1-8H3,(H2,49,51)
InChIKeyAUZUWDUPDHFASS-UHFFFAOYSA-N
MW731.03 g/mol
LogP9.19
Rot. Bonds14

About 1-N',1-N'-bis[1-hydroxy-4-methyl-1,1-bis(4-methylphenyl)pentan-2-yl]cyclohexane-1,1-dicarboxamide

1-N',1-N'-bis[1-hydroxy-4-methyl-1,1-bis(4-methylphenyl)pentan-2-yl]cyclohexane-1,1-dicarboxamide (PubChem CID 77217456) has the molecular formula C48H62N2O4 and a molecular weight of 731.03 g/mol. Its IUPAC name is 1-N',1-N'-bis[1-hydroxy-4-methyl-1,1-bis(4-methylphenyl)pentan-2-yl]cyclohexane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N',1-N'-bis[1-hydroxy-4-methyl-1,1-bis(4-methylphenyl)pentan-2-yl]cyclohexane-1,1-dicarboxamide
PubChem CID77217456
Molecular FormulaC48H62N2O4
Molecular Weight731.03 g/mol
Exact Mass730.47
IUPAC Name1-N',1-N'-bis[1-hydroxy-4-methyl-1,1-bis(4-methylphenyl)pentan-2-yl]cyclohexane-1,1-dicarboxamide
SMILESCc1ccc(C(O)(c2ccc(C)cc2)C(CC(C)C)N(C(=O)C2(C(N)=O)CCCCC2)C(CC(C)C)C(O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C48H62N2O4/c1-32(2)30-42(47(53,38-20-12-34(5)13-21-38)39-22-14-35(6)15-23-39)50(45(52)46(44(49)51)28-10-9-11-29-46)43(31-33(3)4)48(54,40-24-16-36(7)17-25-40)41-26-18-37(8)19-27-41/h12-27,32-33,42-43,53-54H,9-11,28-31H2,1-8H3,(H2,49,51)
InChIKeyAUZUWDUPDHFASS-UHFFFAOYSA-N
XLogP9.19
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.03
LogP ≤ 59.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N',1-N'-bis[1-hydroxy-4-methyl-1,1-bis(4-methylphenyl)pentan-2-yl]cyclohexane-1,1-dicarboxamide?
The IUPAC name of 1-N',1-N'-bis[1-hydroxy-4-methyl-1,1-bis(4-methylphenyl)pentan-2-yl]cyclohexane-1,1-dicarboxamide (CID 77217456) is 1-N',1-N'-bis[1-hydroxy-4-methyl-1,1-bis(4-methylphenyl)pentan-2-yl]cyclohexane-1,1-dicarboxamide.
What is the SMILES notation for 1-N',1-N'-bis[1-hydroxy-4-methyl-1,1-bis(4-methylphenyl)pentan-2-yl]cyclohexane-1,1-dicarboxamide?
The canonical SMILES for 1-N',1-N'-bis[1-hydroxy-4-methyl-1,1-bis(4-methylphenyl)pentan-2-yl]cyclohexane-1,1-dicarboxamide is Cc1ccc(C(O)(c2ccc(C)cc2)C(CC(C)C)N(C(=O)C2(C(N)=O)CCCCC2)C(CC(C)C)C(O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-N',1-N'-bis[1-hydroxy-4-methyl-1,1-bis(4-methylphenyl)pentan-2-yl]cyclohexane-1,1-dicarboxamide?
The InChIKey is AUZUWDUPDHFASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H62N2O4/c1-32(2)30-42(47(53,38-20-12-34(5)13-21-38)39-22-14-35(6)15-23-39)50(45(52)46(44(49)51)28-10-9-11-29-46)43(31-33(3)4)48(54,40-24-16-36(7)17-25-40)41-26-18-37(8)19-27-41/h12-27,32-33,42-43,53-54H,9-11,28-31H2,1-8H3,(H2,49,51).
What are the key properties of 1-N',1-N'-bis[1-hydroxy-4-methyl-1,1-bis(4-methylphenyl)pentan-2-yl]cyclohexane-1,1-dicarboxamide?
1-N',1-N'-bis[1-hydroxy-4-methyl-1,1-bis(4-methylphenyl)pentan-2-yl]cyclohexane-1,1-dicarboxamide has a molecular weight of 731.03 g/mol, XLogP of 9.19, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',1-N'-bis[1-hydroxy-4-methyl-1,1-bis(4-methylphenyl)pentan-2-yl]cyclohexane-1,1-dicarboxamide is sourced from PubChem (CID 77217456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).