5-anilino-4-heptyl-3-methylcyclohexa-3,5-diene-1,2-dione

C20H25NO2 — CID 10968959

IUPAC5-anilino-4-heptyl-3-methylcyclohexa-3,5-diene-1,2-dione
SMILESCCCCCCCC1=C(C)C(=O)C(=O)C=C1Nc1ccccc1
InChIInChI=1S/C20H25NO2/c1-3-4-5-6-10-13-17-15(2)20(23)19(22)14-18(17)21-16-11-8-7-9-12-16/h7-9,11-12,14,21H,3-6,10,13H2,1-2H3
InChIKeyAQJDHLDUUDFNFZ-UHFFFAOYSA-N
MW311.43 g/mol
LogP4.81
Rot. Bonds8

About 5-anilino-4-heptyl-3-methylcyclohexa-3,5-diene-1,2-dione

5-anilino-4-heptyl-3-methylcyclohexa-3,5-diene-1,2-dione (PubChem CID 10968959) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 5-anilino-4-heptyl-3-methylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name5-anilino-4-heptyl-3-methylcyclohexa-3,5-diene-1,2-dione
PubChem CID10968959
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name5-anilino-4-heptyl-3-methylcyclohexa-3,5-diene-1,2-dione
SMILESCCCCCCCC1=C(C)C(=O)C(=O)C=C1Nc1ccccc1
InChIInChI=1S/C20H25NO2/c1-3-4-5-6-10-13-17-15(2)20(23)19(22)14-18(17)21-16-11-8-7-9-12-16/h7-9,11-12,14,21H,3-6,10,13H2,1-2H3
InChIKeyAQJDHLDUUDFNFZ-UHFFFAOYSA-N
XLogP4.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-anilino-4-heptyl-3-methylcyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 5-anilino-4-heptyl-3-methylcyclohexa-3,5-diene-1,2-dione (CID 10968959) is 5-anilino-4-heptyl-3-methylcyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 5-anilino-4-heptyl-3-methylcyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 5-anilino-4-heptyl-3-methylcyclohexa-3,5-diene-1,2-dione is CCCCCCCC1=C(C)C(=O)C(=O)C=C1Nc1ccccc1.
What is the InChIKey of 5-anilino-4-heptyl-3-methylcyclohexa-3,5-diene-1,2-dione?
The InChIKey is AQJDHLDUUDFNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-3-4-5-6-10-13-17-15(2)20(23)19(22)14-18(17)21-16-11-8-7-9-12-16/h7-9,11-12,14,21H,3-6,10,13H2,1-2H3.
What are the key properties of 5-anilino-4-heptyl-3-methylcyclohexa-3,5-diene-1,2-dione?
5-anilino-4-heptyl-3-methylcyclohexa-3,5-diene-1,2-dione has a molecular weight of 311.43 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anilino-4-heptyl-3-methylcyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 10968959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).