[4-ethyl-2,6-dimethyl-5-(4-nitrobenzoyl)-1,4-dihydropyridin-3-yl]-(4-nitrophenyl)methanone

C23H21N3O6 — CID 101241752

IUPAC[4-ethyl-2,6-dimethyl-5-(4-nitrobenzoyl)-1,4-dihydropyridin-3-yl]-(4-nitrophenyl)methanone
SMILESCCC1C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(C)NC(C)=C1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H21N3O6/c1-4-19-20(22(27)15-5-9-17(10-6-15)25(29)30)13(2)24-14(3)21(19)23(28)16-7-11-18(12-8-16)26(31)32/h5-12,19,24H,4H2,1-3H3
InChIKeyGFMRQGKOYHFJLY-UHFFFAOYSA-N
MW435.44 g/mol
LogP4.75
Rot. Bonds7

About [4-ethyl-2,6-dimethyl-5-(4-nitrobenzoyl)-1,4-dihydropyridin-3-yl]-(4-nitrophenyl)methanone

[4-ethyl-2,6-dimethyl-5-(4-nitrobenzoyl)-1,4-dihydropyridin-3-yl]-(4-nitrophenyl)methanone (PubChem CID 101241752) has the molecular formula C23H21N3O6 and a molecular weight of 435.44 g/mol. Its IUPAC name is [4-ethyl-2,6-dimethyl-5-(4-nitrobenzoyl)-1,4-dihydropyridin-3-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-ethyl-2,6-dimethyl-5-(4-nitrobenzoyl)-1,4-dihydropyridin-3-yl]-(4-nitrophenyl)methanone
PubChem CID101241752
Molecular FormulaC23H21N3O6
Molecular Weight435.44 g/mol
Exact Mass435.14
IUPAC Name[4-ethyl-2,6-dimethyl-5-(4-nitrobenzoyl)-1,4-dihydropyridin-3-yl]-(4-nitrophenyl)methanone
SMILESCCC1C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(C)NC(C)=C1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H21N3O6/c1-4-19-20(22(27)15-5-9-17(10-6-15)25(29)30)13(2)24-14(3)21(19)23(28)16-7-11-18(12-8-16)26(31)32/h5-12,19,24H,4H2,1-3H3
InChIKeyGFMRQGKOYHFJLY-UHFFFAOYSA-N
XLogP4.75
TPSA132.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_keto_A(9)', '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

2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide
CID 4111258
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
ethyl 2,6-dimethyl-5-nitro-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate
CID 10614372
4-(4-nitrobenzoyl)benzoate
CID 6943506
(4R)-N,N-diethyl-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8652120
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
methyl 5-acetyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 10640153
ethyl 2-(4-nitrobenzoyl)benzoate
CID 24722830
(4-nitrophenyl)-(4-sulfanylphenyl)methanone
CID 14374022
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
(4-nitrophenyl)-(2,3,4,5,6-pentadeuteriophenyl)methanone
CID 15555294
N,N-bis[(2R)-butan-2-yl]-4-nitrobenzamide
CID 844902

Frequently Asked Questions

What is the IUPAC name of [4-ethyl-2,6-dimethyl-5-(4-nitrobenzoyl)-1,4-dihydropyridin-3-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [4-ethyl-2,6-dimethyl-5-(4-nitrobenzoyl)-1,4-dihydropyridin-3-yl]-(4-nitrophenyl)methanone (CID 101241752) is [4-ethyl-2,6-dimethyl-5-(4-nitrobenzoyl)-1,4-dihydropyridin-3-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [4-ethyl-2,6-dimethyl-5-(4-nitrobenzoyl)-1,4-dihydropyridin-3-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [4-ethyl-2,6-dimethyl-5-(4-nitrobenzoyl)-1,4-dihydropyridin-3-yl]-(4-nitrophenyl)methanone is CCC1C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(C)NC(C)=C1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-ethyl-2,6-dimethyl-5-(4-nitrobenzoyl)-1,4-dihydropyridin-3-yl]-(4-nitrophenyl)methanone?
The InChIKey is GFMRQGKOYHFJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6/c1-4-19-20(22(27)15-5-9-17(10-6-15)25(29)30)13(2)24-14(3)21(19)23(28)16-7-11-18(12-8-16)26(31)32/h5-12,19,24H,4H2,1-3H3.
What are the key properties of [4-ethyl-2,6-dimethyl-5-(4-nitrobenzoyl)-1,4-dihydropyridin-3-yl]-(4-nitrophenyl)methanone?
[4-ethyl-2,6-dimethyl-5-(4-nitrobenzoyl)-1,4-dihydropyridin-3-yl]-(4-nitrophenyl)methanone has a molecular weight of 435.44 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-2,6-dimethyl-5-(4-nitrobenzoyl)-1,4-dihydropyridin-3-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 101241752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).