6-(butylcarbamoyl)-4-[3-(butylcarbamoyl)phenyl]cyclohexa-2,4-diene-1,1-dicarboxylic acid

C24H30N2O6 — CID 67859307

IUPAC6-(butylcarbamoyl)-4-[3-(butylcarbamoyl)phenyl]cyclohexa-2,4-diene-1,1-dicarboxylic acid
SMILESCCCCNC(=O)c1cccc(C2=CC(C(=O)NCCCC)C(C(=O)O)(C(=O)O)C=C2)c1
InChIInChI=1S/C24H30N2O6/c1-3-5-12-25-20(27)18-9-7-8-16(14-18)17-10-11-24(22(29)30,23(31)32)19(15-17)21(28)26-13-6-4-2/h7-11,14-15,19H,3-6,12-13H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32)
InChIKeyZFGGCDYSNODWNG-UHFFFAOYSA-N
MW442.51 g/mol
LogP2.86
Rot. Bonds11

About 6-(butylcarbamoyl)-4-[3-(butylcarbamoyl)phenyl]cyclohexa-2,4-diene-1,1-dicarboxylic acid

6-(butylcarbamoyl)-4-[3-(butylcarbamoyl)phenyl]cyclohexa-2,4-diene-1,1-dicarboxylic acid (PubChem CID 67859307) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is 6-(butylcarbamoyl)-4-[3-(butylcarbamoyl)phenyl]cyclohexa-2,4-diene-1,1-dicarboxylic acid.

Molecular Properties

Compound Name6-(butylcarbamoyl)-4-[3-(butylcarbamoyl)phenyl]cyclohexa-2,4-diene-1,1-dicarboxylic acid
PubChem CID67859307
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name6-(butylcarbamoyl)-4-[3-(butylcarbamoyl)phenyl]cyclohexa-2,4-diene-1,1-dicarboxylic acid
SMILESCCCCNC(=O)c1cccc(C2=CC(C(=O)NCCCC)C(C(=O)O)(C(=O)O)C=C2)c1
InChIInChI=1S/C24H30N2O6/c1-3-5-12-25-20(27)18-9-7-8-16(14-18)17-10-11-24(22(29)30,23(31)32)19(15-17)21(28)26-13-6-4-2/h7-11,14-15,19H,3-6,12-13H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32)
InChIKeyZFGGCDYSNODWNG-UHFFFAOYSA-N
XLogP2.86
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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N-butylpyridine-4-carboxamide
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1-N-butyl-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide
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N-(2-methylsulfanylethyl)-3-phenylbenzamide
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3-fluoro-N-octadecylbenzamide
CID 91711883
N-decyl-3-sulfanylbenzamide
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N-octadecylpyridine-3-carboxamide
CID 3547337

Frequently Asked Questions

What is the IUPAC name of 6-(butylcarbamoyl)-4-[3-(butylcarbamoyl)phenyl]cyclohexa-2,4-diene-1,1-dicarboxylic acid?
The IUPAC name of 6-(butylcarbamoyl)-4-[3-(butylcarbamoyl)phenyl]cyclohexa-2,4-diene-1,1-dicarboxylic acid (CID 67859307) is 6-(butylcarbamoyl)-4-[3-(butylcarbamoyl)phenyl]cyclohexa-2,4-diene-1,1-dicarboxylic acid.
What is the SMILES notation for 6-(butylcarbamoyl)-4-[3-(butylcarbamoyl)phenyl]cyclohexa-2,4-diene-1,1-dicarboxylic acid?
The canonical SMILES for 6-(butylcarbamoyl)-4-[3-(butylcarbamoyl)phenyl]cyclohexa-2,4-diene-1,1-dicarboxylic acid is CCCCNC(=O)c1cccc(C2=CC(C(=O)NCCCC)C(C(=O)O)(C(=O)O)C=C2)c1.
What is the InChIKey of 6-(butylcarbamoyl)-4-[3-(butylcarbamoyl)phenyl]cyclohexa-2,4-diene-1,1-dicarboxylic acid?
The InChIKey is ZFGGCDYSNODWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O6/c1-3-5-12-25-20(27)18-9-7-8-16(14-18)17-10-11-24(22(29)30,23(31)32)19(15-17)21(28)26-13-6-4-2/h7-11,14-15,19H,3-6,12-13H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32).
What are the key properties of 6-(butylcarbamoyl)-4-[3-(butylcarbamoyl)phenyl]cyclohexa-2,4-diene-1,1-dicarboxylic acid?
6-(butylcarbamoyl)-4-[3-(butylcarbamoyl)phenyl]cyclohexa-2,4-diene-1,1-dicarboxylic acid has a molecular weight of 442.51 g/mol, XLogP of 2.86, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butylcarbamoyl)-4-[3-(butylcarbamoyl)phenyl]cyclohexa-2,4-diene-1,1-dicarboxylic acid is sourced from PubChem (CID 67859307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).