3-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one

C27H25N5O4 — CID 135822044

IUPAC3-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one
SMILESCCN(CC)c1ccc(O)c(/C=N/N2C(=O)C(=Cc3ccccc3[N+](=O)[O-])N=C2c2ccccc2)c1
InChIInChI=1S/C27H25N5O4/c1-3-30(4-2)22-14-15-25(33)21(16-22)18-28-31-26(19-10-6-5-7-11-19)29-23(27(31)34)17-20-12-8-9-13-24(20)32(35)36/h5-18,33H,3-4H2,1-2H3/b23-17?,28-18+
InChIKeyMQZHIYZKCMYJQI-DEPDUTSLSA-N
MW483.53 g/mol
LogP4.81
Rot. Bonds8

About 3-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one

3-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one (PubChem CID 135822044) has the molecular formula C27H25N5O4 and a molecular weight of 483.53 g/mol. Its IUPAC name is 3-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one.

Molecular Properties

Compound Name3-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one
PubChem CID135822044
Molecular FormulaC27H25N5O4
Molecular Weight483.53 g/mol
Exact Mass483.19
IUPAC Name3-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one
SMILESCCN(CC)c1ccc(O)c(/C=N/N2C(=O)C(=Cc3ccccc3[N+](=O)[O-])N=C2c2ccccc2)c1
InChIInChI=1S/C27H25N5O4/c1-3-30(4-2)22-14-15-25(33)21(16-22)18-28-31-26(19-10-6-5-7-11-19)29-23(27(31)34)17-20-12-8-9-13-24(20)32(35)36/h5-18,33H,3-4H2,1-2H3/b23-17?,28-18+
InChIKeyMQZHIYZKCMYJQI-DEPDUTSLSA-N
XLogP4.81
TPSA111.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-(2-hydroxy-4-nitrophenyl)-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one
CID 26476141
5-[(2-chlorophenyl)methylidene]-3-[(4-nitrophenyl)methylideneamino]-2-phenylimidazol-4-one
CID 3079698
5-[(2-bromophenyl)methylidene]-3-[(2-bromophenyl)methylideneamino]-2-phenylimidazol-4-one
CID 3079704
3-(4-chlorophenyl)-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one
CID 1335990
(5E)-3-(2-hydroxy-4-nitrophenyl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one
CID 26476138
4-(diethylamino)-2-[(2-hydroxyphenyl)iminomethyl]phenol
CID 136672057
(5Z)-5-[(2-nitrophenyl)methylidene]-3-[2-[(4Z)-4-[(2-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-2,3,6,7-tetrahydro-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-2-phenylimidazol-4-one
CID 5471792
(5E)-5-benzylidene-3-[(E)-(4-chlorophenyl)methylideneamino]-2-phenylimidazol-4-one
CID 20845059
(5E)-3-[(E)-benzylideneamino]-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one
CID 177408964
3-[4-(diethylamino)phenyl]-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2882943
N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-nitrobenzamide
CID 136858298
(5Z)-5-[(2-hydroxyphenyl)methylidene]-3-[2-[(4E)-4-[(2-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-2-sulfanylideneethanethioyl]-2-phenylimidazol-4-one
CID 45041856

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one?
The IUPAC name of 3-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one (CID 135822044) is 3-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one.
What is the SMILES notation for 3-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one?
The canonical SMILES for 3-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one is CCN(CC)c1ccc(O)c(/C=N/N2C(=O)C(=Cc3ccccc3[N+](=O)[O-])N=C2c2ccccc2)c1.
What is the InChIKey of 3-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one?
The InChIKey is MQZHIYZKCMYJQI-DEPDUTSLSA-N. The full InChI is InChI=1S/C27H25N5O4/c1-3-30(4-2)22-14-15-25(33)21(16-22)18-28-31-26(19-10-6-5-7-11-19)29-23(27(31)34)17-20-12-8-9-13-24(20)32(35)36/h5-18,33H,3-4H2,1-2H3/b23-17?,28-18+.
What are the key properties of 3-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one?
3-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one has a molecular weight of 483.53 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one is sourced from PubChem (CID 135822044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).