2-amino-3-benzoyl-4-(2-benzoylphenyl)iminocyclohexa-2,5-dien-1-one

C26H18N2O3 — CID 132942542

IUPAC2-amino-3-benzoyl-4-(2-benzoylphenyl)iminocyclohexa-2,5-dien-1-one
SMILESNC1=C(C(=O)c2ccccc2)/C(=N/c2ccccc2C(=O)c2ccccc2)C=CC1=O
InChIInChI=1S/C26H18N2O3/c27-24-22(29)16-15-21(23(24)26(31)18-11-5-2-6-12-18)28-20-14-8-7-13-19(20)25(30)17-9-3-1-4-10-17/h1-16H,27H2/b28-21+
InChIKeyMDKVDJZIHRFUBO-SGWCAAJKSA-N
MW406.44 g/mol
LogP4.22
Rot. Bonds5

About 2-amino-3-benzoyl-4-(2-benzoylphenyl)iminocyclohexa-2,5-dien-1-one

2-amino-3-benzoyl-4-(2-benzoylphenyl)iminocyclohexa-2,5-dien-1-one (PubChem CID 132942542) has the molecular formula C26H18N2O3 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-amino-3-benzoyl-4-(2-benzoylphenyl)iminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-amino-3-benzoyl-4-(2-benzoylphenyl)iminocyclohexa-2,5-dien-1-one
PubChem CID132942542
Molecular FormulaC26H18N2O3
Molecular Weight406.44 g/mol
Exact Mass406.13
IUPAC Name2-amino-3-benzoyl-4-(2-benzoylphenyl)iminocyclohexa-2,5-dien-1-one
SMILESNC1=C(C(=O)c2ccccc2)/C(=N/c2ccccc2C(=O)c2ccccc2)C=CC1=O
InChIInChI=1S/C26H18N2O3/c27-24-22(29)16-15-21(23(24)26(31)18-11-5-2-6-12-18)28-20-14-8-7-13-19(20)25(30)17-9-3-1-4-10-17/h1-16H,27H2/b28-21+
InChIKeyMDKVDJZIHRFUBO-SGWCAAJKSA-N
XLogP4.22
TPSA89.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-benzoyl-4-(2-benzoylphenyl)iminocyclohexa-2,5-dien-1-one?
The IUPAC name of 2-amino-3-benzoyl-4-(2-benzoylphenyl)iminocyclohexa-2,5-dien-1-one (CID 132942542) is 2-amino-3-benzoyl-4-(2-benzoylphenyl)iminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-amino-3-benzoyl-4-(2-benzoylphenyl)iminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-amino-3-benzoyl-4-(2-benzoylphenyl)iminocyclohexa-2,5-dien-1-one is NC1=C(C(=O)c2ccccc2)/C(=N/c2ccccc2C(=O)c2ccccc2)C=CC1=O.
What is the InChIKey of 2-amino-3-benzoyl-4-(2-benzoylphenyl)iminocyclohexa-2,5-dien-1-one?
The InChIKey is MDKVDJZIHRFUBO-SGWCAAJKSA-N. The full InChI is InChI=1S/C26H18N2O3/c27-24-22(29)16-15-21(23(24)26(31)18-11-5-2-6-12-18)28-20-14-8-7-13-19(20)25(30)17-9-3-1-4-10-17/h1-16H,27H2/b28-21+.
What are the key properties of 2-amino-3-benzoyl-4-(2-benzoylphenyl)iminocyclohexa-2,5-dien-1-one?
2-amino-3-benzoyl-4-(2-benzoylphenyl)iminocyclohexa-2,5-dien-1-one has a molecular weight of 406.44 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-benzoyl-4-(2-benzoylphenyl)iminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 132942542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).