3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-6-formyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate

C18H17Cl2NO5 — CID 54170680

IUPAC3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-6-formyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(C)=NC(C=O)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C18H17Cl2NO5/c1-4-26-18(24)13-9(2)21-12(8-22)15(17(23)25-3)14(13)10-6-5-7-11(19)16(10)20/h5-8,13-14H,4H2,1-3H3
InChIKeyOUUIKDONWBQZRB-UHFFFAOYSA-N
MW398.24 g/mol
LogP3.36
Rot. Bonds5

About 3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-6-formyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-6-formyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54170680) has the molecular formula C18H17Cl2NO5 and a molecular weight of 398.24 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-6-formyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-6-formyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54170680
Molecular FormulaC18H17Cl2NO5
Molecular Weight398.24 g/mol
Exact Mass397.05
IUPAC Name3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-6-formyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(C)=NC(C=O)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C18H17Cl2NO5/c1-4-26-18(24)13-9(2)21-12(8-22)15(17(23)25-3)14(13)10-6-5-7-11(19)16(10)20/h5-8,13-14H,4H2,1-3H3
InChIKeyOUUIKDONWBQZRB-UHFFFAOYSA-N
XLogP3.36
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.24
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

Felodipine
CID 3333
3,5-Pyridinedicarboxylic acid, 4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-, 3-methyl 5-((1-oxobutoxy)methyl) ester
CID 153994
3-Ethyl 5-methyl (4S)-4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate
CID 941699
3,5-Dimethyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3378865
(S)-(-)-Felodipine
CID 636806
2-hydroxyethyl Methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10431085
Dimethyl 4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 982624
3,5-Bis(prop-2-en-1-yl) 4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 5075000
Diethyl 4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 982640
Felodipine Impurity 31
CID 4315934
2-(2-Aminoethoxymethyl)-4-(2,3-dichlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine
CID 13663190
3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-2-(2-methoxyethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14810585

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-6-formyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-6-formyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 54170680) is 3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-6-formyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-6-formyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-6-formyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1C(C)=NC(C=O)=C(C(=O)OC)C1c1cccc(Cl)c1Cl.
What is the InChIKey of 3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-6-formyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is OUUIKDONWBQZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO5/c1-4-26-18(24)13-9(2)21-12(8-22)15(17(23)25-3)14(13)10-6-5-7-11(19)16(10)20/h5-8,13-14H,4H2,1-3H3.
What are the key properties of 3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-6-formyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-6-formyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 398.24 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-6-formyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54170680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).