[(4Z)-4-[(2,4-dinitrophenyl)methylidene]-1-ethylquinolin-6-yl]-phenylmethanone

C25H19N3O5 — CID 88803082

IUPAC[(4Z)-4-[(2,4-dinitrophenyl)methylidene]-1-ethylquinolin-6-yl]-phenylmethanone
SMILESCCN1C=C/C(=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2cc(C(=O)c3ccccc3)ccc21
InChIInChI=1S/C25H19N3O5/c1-2-26-13-12-18(14-19-8-10-21(27(30)31)16-24(19)28(32)33)22-15-20(9-11-23(22)26)25(29)17-6-4-3-5-7-17/h3-16H,2H2,1H3/b18-14-
InChIKeyZODOZXRNPHNGDA-JXAWBTAJSA-N
MW441.44 g/mol
LogP5.63
Rot. Bonds6

About [(4Z)-4-[(2,4-dinitrophenyl)methylidene]-1-ethylquinolin-6-yl]-phenylmethanone

[(4Z)-4-[(2,4-dinitrophenyl)methylidene]-1-ethylquinolin-6-yl]-phenylmethanone (PubChem CID 88803082) has the molecular formula C25H19N3O5 and a molecular weight of 441.44 g/mol. Its IUPAC name is [(4Z)-4-[(2,4-dinitrophenyl)methylidene]-1-ethylquinolin-6-yl]-phenylmethanone.

Molecular Properties

Compound Name[(4Z)-4-[(2,4-dinitrophenyl)methylidene]-1-ethylquinolin-6-yl]-phenylmethanone
PubChem CID88803082
Molecular FormulaC25H19N3O5
Molecular Weight441.44 g/mol
Exact Mass441.13
IUPAC Name[(4Z)-4-[(2,4-dinitrophenyl)methylidene]-1-ethylquinolin-6-yl]-phenylmethanone
SMILESCCN1C=C/C(=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2cc(C(=O)c3ccccc3)ccc21
InChIInChI=1S/C25H19N3O5/c1-2-26-13-12-18(14-19-8-10-21(27(30)31)16-24(19)28(32)33)22-15-20(9-11-23(22)26)25(29)17-6-4-3-5-7-17/h3-16H,2H2,1H3/b18-14-
InChIKeyZODOZXRNPHNGDA-JXAWBTAJSA-N
XLogP5.63
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.44
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

6-chloro-4-[(2,4-dinitrophenyl)methylidene]-1-ethylquinoline
CID 54221493
2-[(2,4-dinitrophenyl)methylidene]-1,3-diethylimidazole
CID 154388068
(4-nitrophenyl)-phenylmethanone;oxaldehydic acid
CID 175307297
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
(4E)-1-methyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methylidene]quinoline
CID 70616955
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
1-[4-(4-benzoyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 133285421
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
ethyl 2-(4-benzoyl-2-nitrophenyl)sulfanylacetate
CID 26471864
(2-methyl-4-nitrophenyl)-phenylmethanone
CID 12846491
4-(3-nitrobenzoyl)benzoic acid
CID 803392

Frequently Asked Questions

What is the IUPAC name of [(4Z)-4-[(2,4-dinitrophenyl)methylidene]-1-ethylquinolin-6-yl]-phenylmethanone?
The IUPAC name of [(4Z)-4-[(2,4-dinitrophenyl)methylidene]-1-ethylquinolin-6-yl]-phenylmethanone (CID 88803082) is [(4Z)-4-[(2,4-dinitrophenyl)methylidene]-1-ethylquinolin-6-yl]-phenylmethanone.
What is the SMILES notation for [(4Z)-4-[(2,4-dinitrophenyl)methylidene]-1-ethylquinolin-6-yl]-phenylmethanone?
The canonical SMILES for [(4Z)-4-[(2,4-dinitrophenyl)methylidene]-1-ethylquinolin-6-yl]-phenylmethanone is CCN1C=C/C(=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2cc(C(=O)c3ccccc3)ccc21.
What is the InChIKey of [(4Z)-4-[(2,4-dinitrophenyl)methylidene]-1-ethylquinolin-6-yl]-phenylmethanone?
The InChIKey is ZODOZXRNPHNGDA-JXAWBTAJSA-N. The full InChI is InChI=1S/C25H19N3O5/c1-2-26-13-12-18(14-19-8-10-21(27(30)31)16-24(19)28(32)33)22-15-20(9-11-23(22)26)25(29)17-6-4-3-5-7-17/h3-16H,2H2,1H3/b18-14-.
What are the key properties of [(4Z)-4-[(2,4-dinitrophenyl)methylidene]-1-ethylquinolin-6-yl]-phenylmethanone?
[(4Z)-4-[(2,4-dinitrophenyl)methylidene]-1-ethylquinolin-6-yl]-phenylmethanone has a molecular weight of 441.44 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-4-[(2,4-dinitrophenyl)methylidene]-1-ethylquinolin-6-yl]-phenylmethanone is sourced from PubChem (CID 88803082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).