2-(cyclohexa-2,4-diene-1-carbonyl)-5-[hydroxy(phenyl)methylidene]-6-iminocyclohex-2-ene-1,4-dione

C20H15NO4 — CID 173421137

IUPAC2-(cyclohexa-2,4-diene-1-carbonyl)-5-[hydroxy(phenyl)methylidene]-6-iminocyclohex-2-ene-1,4-dione
SMILES[H]/N=C1\C(=O)C(C(=O)C2C=CC=CC2)=CC(=O)C1=C(O)c1ccccc1
InChIInChI=1S/C20H15NO4/c21-17-16(19(24)13-9-5-2-6-10-13)15(22)11-14(20(17)25)18(23)12-7-3-1-4-8-12/h1-7,9-12,21,24H,8H2/b19-16?,21-17-
InChIKeyPLSPSZRWAXGDNN-RERKHKRRSA-N
MW333.34 g/mol
LogP2.76
Rot. Bonds3

About 2-(cyclohexa-2,4-diene-1-carbonyl)-5-[hydroxy(phenyl)methylidene]-6-iminocyclohex-2-ene-1,4-dione

2-(cyclohexa-2,4-diene-1-carbonyl)-5-[hydroxy(phenyl)methylidene]-6-iminocyclohex-2-ene-1,4-dione (PubChem CID 173421137) has the molecular formula C20H15NO4 and a molecular weight of 333.34 g/mol. Its IUPAC name is 2-(cyclohexa-2,4-diene-1-carbonyl)-5-[hydroxy(phenyl)methylidene]-6-iminocyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name2-(cyclohexa-2,4-diene-1-carbonyl)-5-[hydroxy(phenyl)methylidene]-6-iminocyclohex-2-ene-1,4-dione
PubChem CID173421137
Molecular FormulaC20H15NO4
Molecular Weight333.34 g/mol
Exact Mass333.10
IUPAC Name2-(cyclohexa-2,4-diene-1-carbonyl)-5-[hydroxy(phenyl)methylidene]-6-iminocyclohex-2-ene-1,4-dione
SMILES[H]/N=C1\C(=O)C(C(=O)C2C=CC=CC2)=CC(=O)C1=C(O)c1ccccc1
InChIInChI=1S/C20H15NO4/c21-17-16(19(24)13-9-5-2-6-10-13)15(22)11-14(20(17)25)18(23)12-7-3-1-4-8-12/h1-7,9-12,21,24H,8H2/b19-16?,21-17-
InChIKeyPLSPSZRWAXGDNN-RERKHKRRSA-N
XLogP2.76
TPSA95.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-cyclohexa-2,4-dien-1-yl-2-methyl-1-phenylbut-2-en-1-one
CID 151227666
2,3-diamino-3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one
CID 154433755
[2-[10-(2-benzoyl-5-methylphenyl)anthracen-9-yl]-4-methylphenyl]-cyclohexa-2,4-dien-1-ylmethanone
CID 163764334
N-amino-N-cyclohexa-2,4-dien-1-ylbenzenecarboximidamide
CID 145141078
cyclohexa-2,4-dien-1-yl-(2,4,6-trihydroxyphenyl)methanone
CID 177025968
4-cyclohexa-2,4-dien-1-ylbenzamide
CID 154350232
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
tris(cyclohexa-2,4-diene-1-carboxylate);iron(3+)
CID 175217418
2-benzoylcyclopentane-1,3-dione
CID 15625879
2-cyclopenta-2,4-dien-1-yl-1-phenylprop-2-en-1-one
CID 136630217
acetic acid;3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one
CID 175178095
(4-ethylcyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 163691042

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexa-2,4-diene-1-carbonyl)-5-[hydroxy(phenyl)methylidene]-6-iminocyclohex-2-ene-1,4-dione?
The IUPAC name of 2-(cyclohexa-2,4-diene-1-carbonyl)-5-[hydroxy(phenyl)methylidene]-6-iminocyclohex-2-ene-1,4-dione (CID 173421137) is 2-(cyclohexa-2,4-diene-1-carbonyl)-5-[hydroxy(phenyl)methylidene]-6-iminocyclohex-2-ene-1,4-dione.
What is the SMILES notation for 2-(cyclohexa-2,4-diene-1-carbonyl)-5-[hydroxy(phenyl)methylidene]-6-iminocyclohex-2-ene-1,4-dione?
The canonical SMILES for 2-(cyclohexa-2,4-diene-1-carbonyl)-5-[hydroxy(phenyl)methylidene]-6-iminocyclohex-2-ene-1,4-dione is [H]/N=C1\C(=O)C(C(=O)C2C=CC=CC2)=CC(=O)C1=C(O)c1ccccc1.
What is the InChIKey of 2-(cyclohexa-2,4-diene-1-carbonyl)-5-[hydroxy(phenyl)methylidene]-6-iminocyclohex-2-ene-1,4-dione?
The InChIKey is PLSPSZRWAXGDNN-RERKHKRRSA-N. The full InChI is InChI=1S/C20H15NO4/c21-17-16(19(24)13-9-5-2-6-10-13)15(22)11-14(20(17)25)18(23)12-7-3-1-4-8-12/h1-7,9-12,21,24H,8H2/b19-16?,21-17-.
What are the key properties of 2-(cyclohexa-2,4-diene-1-carbonyl)-5-[hydroxy(phenyl)methylidene]-6-iminocyclohex-2-ene-1,4-dione?
2-(cyclohexa-2,4-diene-1-carbonyl)-5-[hydroxy(phenyl)methylidene]-6-iminocyclohex-2-ene-1,4-dione has a molecular weight of 333.34 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-2,4-diene-1-carbonyl)-5-[hydroxy(phenyl)methylidene]-6-iminocyclohex-2-ene-1,4-dione is sourced from PubChem (CID 173421137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).