(4E)-4-[(9-methylcarbazol-3-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one

C23H15N3O4 — CID 101179817

IUPAC(4E)-4-[(9-methylcarbazol-3-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
SMILESCn1c2ccccc2c2cc(/C=C3/N=C(c4ccc([N+](=O)[O-])cc4)OC3=O)ccc21
InChIInChI=1S/C23H15N3O4/c1-25-20-5-3-2-4-17(20)18-12-14(6-11-21(18)25)13-19-23(27)30-22(24-19)15-7-9-16(10-8-15)26(28)29/h2-13H,1H3/b19-13+
InChIKeyKIOSEDAUFMGSEZ-CPNJWEJPSA-N
MW397.39 g/mol
LogP4.58
Rot. Bonds3

About (4E)-4-[(9-methylcarbazol-3-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one

(4E)-4-[(9-methylcarbazol-3-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 101179817) has the molecular formula C23H15N3O4 and a molecular weight of 397.39 g/mol. Its IUPAC name is (4E)-4-[(9-methylcarbazol-3-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(9-methylcarbazol-3-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
PubChem CID101179817
Molecular FormulaC23H15N3O4
Molecular Weight397.39 g/mol
Exact Mass397.11
IUPAC Name(4E)-4-[(9-methylcarbazol-3-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
SMILESCn1c2ccccc2c2cc(/C=C3/N=C(c4ccc([N+](=O)[O-])cc4)OC3=O)ccc21
InChIInChI=1S/C23H15N3O4/c1-25-20-5-3-2-4-17(20)18-12-14(6-11-21(18)25)13-19-23(27)30-22(24-19)15-7-9-16(10-8-15)26(28)29/h2-13H,1H3/b19-13+
InChIKeyKIOSEDAUFMGSEZ-CPNJWEJPSA-N
XLogP4.58
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

(4E)-4-(naphthalen-2-ylmethylidene)-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 689476
(4E)-4-[(4-methylphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 740211
4-[(4-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 591356
(4E)-4-[(3-bromophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6074640
(4E)-4-[(3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6157508
4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile
CID 19665085
(4Z)-4-[(3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5396086
(4Z)-2-(4-methyl-3-nitrophenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5286142
[4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 1377723
[4-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 2839330
2-(4-butylphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 4211718
[4-[4-[(4-nitrophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl] acetate
CID 1098990

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(9-methylcarbazol-3-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(9-methylcarbazol-3-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one (CID 101179817) is (4E)-4-[(9-methylcarbazol-3-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(9-methylcarbazol-3-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(9-methylcarbazol-3-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one is Cn1c2ccccc2c2cc(/C=C3/N=C(c4ccc([N+](=O)[O-])cc4)OC3=O)ccc21.
What is the InChIKey of (4E)-4-[(9-methylcarbazol-3-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is KIOSEDAUFMGSEZ-CPNJWEJPSA-N. The full InChI is InChI=1S/C23H15N3O4/c1-25-20-5-3-2-4-17(20)18-12-14(6-11-21(18)25)13-19-23(27)30-22(24-19)15-7-9-16(10-8-15)26(28)29/h2-13H,1H3/b19-13+.
What are the key properties of (4E)-4-[(9-methylcarbazol-3-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
(4E)-4-[(9-methylcarbazol-3-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 397.39 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(9-methylcarbazol-3-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 101179817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).