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

C20H12ClN3O5 — CID 6080439

IUPAC(4E)-4-[(1-acetylindol-2-yl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
SMILESCC(=O)n1c(/C=C2/N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)cc2ccccc21
InChIInChI=1S/C20H12ClN3O5/c1-11(25)23-14(8-12-4-2-3-5-18(12)23)10-17-20(26)29-19(22-17)15-7-6-13(24(27)28)9-16(15)21/h2-10H,1H3/b17-10+
InChIKeyHLQJASCNNSPQKL-LICLKQGHSA-N
MW409.79 g/mol
LogP4.21
Rot. Bonds3

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

(4E)-4-[(1-acetylindol-2-yl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 6080439) has the molecular formula C20H12ClN3O5 and a molecular weight of 409.79 g/mol. Its IUPAC name is (4E)-4-[(1-acetylindol-2-yl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(1-acetylindol-2-yl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
PubChem CID6080439
Molecular FormulaC20H12ClN3O5
Molecular Weight409.79 g/mol
Exact Mass409.05
IUPAC Name(4E)-4-[(1-acetylindol-2-yl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
SMILESCC(=O)n1c(/C=C2/N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)cc2ccccc21
InChIInChI=1S/C20H12ClN3O5/c1-11(25)23-14(8-12-4-2-3-5-18(12)23)10-17-20(26)29-19(22-17)15-7-6-13(24(27)28)9-16(15)21/h2-10H,1H3/b17-10+
InChIKeyHLQJASCNNSPQKL-LICLKQGHSA-N
XLogP4.21
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.79
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4-benzylidene-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
CID 4237351
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 6519485
(4Z)-2-(2-chloro-4-nitrophenyl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
CID 6520150
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[[4-(diethylamino)phenyl]methylidene]-1,3-oxazol-5-one
CID 19674000
[4-[(Z)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate
CID 6536667
(4E)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
CID 6963439
(4E)-4-[(1-acetylindol-2-yl)methylidene]-2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-1,3-oxazol-5-one
CID 6083082
(4Z)-2-(2-chloro-5-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 1103751
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 19674024
4-[(2-butoxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
CID 2875249
[4-[(Z)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethylphenyl] propanoate
CID 19674083
(4Z)-2-(2,4-dichlorophenyl)-4-[(2,4-dinitrophenyl)methylidene]-1,3-oxazol-5-one
CID 19669990

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(1-acetylindol-2-yl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(1-acetylindol-2-yl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one (CID 6080439) is (4E)-4-[(1-acetylindol-2-yl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(1-acetylindol-2-yl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(1-acetylindol-2-yl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one is CC(=O)n1c(/C=C2/N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)cc2ccccc21.
What is the InChIKey of (4E)-4-[(1-acetylindol-2-yl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is HLQJASCNNSPQKL-LICLKQGHSA-N. The full InChI is InChI=1S/C20H12ClN3O5/c1-11(25)23-14(8-12-4-2-3-5-18(12)23)10-17-20(26)29-19(22-17)15-7-6-13(24(27)28)9-16(15)21/h2-10H,1H3/b17-10+.
What are the key properties of (4E)-4-[(1-acetylindol-2-yl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one?
(4E)-4-[(1-acetylindol-2-yl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 409.79 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(1-acetylindol-2-yl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 6080439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).