dipropyl 2,6-diethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C23H30N2O6 — CID 139939547

IUPACdipropyl 2,6-diethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCOC(=O)C1=C(CC)NC(CC)=C(C(=O)OCCC)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H30N2O6/c1-5-13-30-22(26)20-16(7-3)24-17(8-4)21(23(27)31-14-6-2)19(20)15-11-9-10-12-18(15)25(28)29/h9-12,19,24H,5-8,13-14H2,1-4H3
InChIKeyHXHAUTUNZGWHKR-UHFFFAOYSA-N
MW430.50 g/mol
LogP4.52
Rot. Bonds10

About dipropyl 2,6-diethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

dipropyl 2,6-diethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 139939547) has the molecular formula C23H30N2O6 and a molecular weight of 430.50 g/mol. Its IUPAC name is dipropyl 2,6-diethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedipropyl 2,6-diethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID139939547
Molecular FormulaC23H30N2O6
Molecular Weight430.50 g/mol
Exact Mass430.21
IUPAC Namedipropyl 2,6-diethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCOC(=O)C1=C(CC)NC(CC)=C(C(=O)OCCC)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H30N2O6/c1-5-13-30-22(26)20-16(7-3)24-17(8-4)21(23(27)31-14-6-2)19(20)15-11-9-10-12-18(15)25(28)29/h9-12,19,24H,5-8,13-14H2,1-4H3
InChIKeyHXHAUTUNZGWHKR-UHFFFAOYSA-N
XLogP4.52
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(carbamoyloxymethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 13131588
2-[4-(2-nitrophenyl)-3,5-bis(propoxycarbonyl)-4H-pyridin-1-yl]acetic acid
CID 139770410
3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10364866
propyl (6S)-3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2167794
dimethyl 2-((18F)fluoromethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 177410356
diethyl 1,2,6-triethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139939572
hexyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
CID 14676007
diethyl 1-ethyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139939569
bis(2-pyridin-2-ylethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 23584963
octyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(prop-2-ynylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
CID 14676016
hexyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(prop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
CID 14676010
prop-2-enyl 5-carbamoyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 14627921

Frequently Asked Questions

What is the IUPAC name of dipropyl 2,6-diethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dipropyl 2,6-diethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 139939547) is dipropyl 2,6-diethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dipropyl 2,6-diethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dipropyl 2,6-diethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCCOC(=O)C1=C(CC)NC(CC)=C(C(=O)OCCC)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of dipropyl 2,6-diethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is HXHAUTUNZGWHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O6/c1-5-13-30-22(26)20-16(7-3)24-17(8-4)21(23(27)31-14-6-2)19(20)15-11-9-10-12-18(15)25(28)29/h9-12,19,24H,5-8,13-14H2,1-4H3.
What are the key properties of dipropyl 2,6-diethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
dipropyl 2,6-diethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 430.50 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 2,6-diethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 139939547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).