1-(3,4-dimethoxyphenyl)-5-(2-nitrophenyl)pentane-1,3,5-trione

C19H17NO7 — CID 10937566

IUPAC1-(3,4-dimethoxyphenyl)-5-(2-nitrophenyl)pentane-1,3,5-trione
SMILESCOc1ccc(C(=O)CC(=O)CC(=O)c2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C19H17NO7/c1-26-18-8-7-12(9-19(18)27-2)16(22)10-13(21)11-17(23)14-5-3-4-6-15(14)20(24)25/h3-9H,10-11H2,1-2H3
InChIKeyRCMHAAWCBJMITM-UHFFFAOYSA-N
MW371.35 g/mol
LogP3.03
Rot. Bonds9

About 1-(3,4-dimethoxyphenyl)-5-(2-nitrophenyl)pentane-1,3,5-trione

1-(3,4-dimethoxyphenyl)-5-(2-nitrophenyl)pentane-1,3,5-trione (PubChem CID 10937566) has the molecular formula C19H17NO7 and a molecular weight of 371.35 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-5-(2-nitrophenyl)pentane-1,3,5-trione.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-5-(2-nitrophenyl)pentane-1,3,5-trione
PubChem CID10937566
Molecular FormulaC19H17NO7
Molecular Weight371.35 g/mol
Exact Mass371.10
IUPAC Name1-(3,4-dimethoxyphenyl)-5-(2-nitrophenyl)pentane-1,3,5-trione
SMILESCOc1ccc(C(=O)CC(=O)CC(=O)c2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C19H17NO7/c1-26-18-8-7-12(9-19(18)27-2)16(22)10-13(21)11-17(23)14-5-3-4-6-15(14)20(24)25/h3-9H,10-11H2,1-2H3
InChIKeyRCMHAAWCBJMITM-UHFFFAOYSA-N
XLogP3.03
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(3,4-dimethoxyphenyl)-5-(2-nitrophenyl)pentane-1,3,5-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dimethoxy-N'-(2-nitrobenzoyl)benzohydrazide
CID 3120163
4-ethoxy-3-methoxy-N'-(2-nitrobenzoyl)benzohydrazide
CID 25441159
3,4-dimethoxy-N'-[2-(2-nitrophenoxy)acetyl]benzohydrazide
CID 4931330
(2-nitrophenyl)methyl 3,4-dimethoxybenzoate
CID 3965784
3,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278136
ethane;(2-nitrophenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 11024465
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-nitrobenzamide
CID 18111557
N-(3,4-dimethoxyphenyl)-2-(2-nitrophenoxy)acetamide
CID 2500616
methyl 5-(2-nitrophenyl)-5-oxopentanoate
CID 67958165
(3,4-dimethoxyphenyl)-(4-fluoro-3-nitrophenyl)methanone
CID 142658241
[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenyl] 2-nitrobenzoate
CID 1331771
1-(3-fluoro-4-methoxyphenyl)-2-(2-nitroanilino)ethanone
CID 110823679

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-5-(2-nitrophenyl)pentane-1,3,5-trione?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-5-(2-nitrophenyl)pentane-1,3,5-trione (CID 10937566) is 1-(3,4-dimethoxyphenyl)-5-(2-nitrophenyl)pentane-1,3,5-trione.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-5-(2-nitrophenyl)pentane-1,3,5-trione?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-5-(2-nitrophenyl)pentane-1,3,5-trione is COc1ccc(C(=O)CC(=O)CC(=O)c2ccccc2[N+](=O)[O-])cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-5-(2-nitrophenyl)pentane-1,3,5-trione?
The InChIKey is RCMHAAWCBJMITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO7/c1-26-18-8-7-12(9-19(18)27-2)16(22)10-13(21)11-17(23)14-5-3-4-6-15(14)20(24)25/h3-9H,10-11H2,1-2H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-5-(2-nitrophenyl)pentane-1,3,5-trione?
1-(3,4-dimethoxyphenyl)-5-(2-nitrophenyl)pentane-1,3,5-trione has a molecular weight of 371.35 g/mol, XLogP of 3.03, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-5-(2-nitrophenyl)pentane-1,3,5-trione is sourced from PubChem (CID 10937566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).