4-(3,4-dichlorophenyl)-2-formyl-3-methoxycarbonyl-6-methyl-2,3,4,5-tetrahydropyridine-5-carboxylic acid

C16H15Cl2NO5 — CID 57034996

IUPAC4-(3,4-dichlorophenyl)-2-formyl-3-methoxycarbonyl-6-methyl-2,3,4,5-tetrahydropyridine-5-carboxylic acid
SMILESCOC(=O)C1C(C=O)N=C(C)C(C(=O)O)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H15Cl2NO5/c1-7-12(15(21)22)13(8-3-4-9(17)10(18)5-8)14(16(23)24-2)11(6-20)19-7/h3-6,11-14H,1-2H3,(H,21,22)
InChIKeyFJGQLUHVZILLSK-UHFFFAOYSA-N
MW372.20 g/mol
LogP2.61
Rot. Bonds4

About 4-(3,4-dichlorophenyl)-2-formyl-3-methoxycarbonyl-6-methyl-2,3,4,5-tetrahydropyridine-5-carboxylic acid

4-(3,4-dichlorophenyl)-2-formyl-3-methoxycarbonyl-6-methyl-2,3,4,5-tetrahydropyridine-5-carboxylic acid (PubChem CID 57034996) has the molecular formula C16H15Cl2NO5 and a molecular weight of 372.20 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-2-formyl-3-methoxycarbonyl-6-methyl-2,3,4,5-tetrahydropyridine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-2-formyl-3-methoxycarbonyl-6-methyl-2,3,4,5-tetrahydropyridine-5-carboxylic acid
PubChem CID57034996
Molecular FormulaC16H15Cl2NO5
Molecular Weight372.20 g/mol
Exact Mass371.03
IUPAC Name4-(3,4-dichlorophenyl)-2-formyl-3-methoxycarbonyl-6-methyl-2,3,4,5-tetrahydropyridine-5-carboxylic acid
SMILESCOC(=O)C1C(C=O)N=C(C)C(C(=O)O)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H15Cl2NO5/c1-7-12(15(21)22)13(8-3-4-9(17)10(18)5-8)14(16(23)24-2)11(6-20)19-7/h3-6,11-14H,1-2H3,(H,21,22)
InChIKeyFJGQLUHVZILLSK-UHFFFAOYSA-N
XLogP2.61
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.20
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(3,4-dichlorophenyl)-2-formyl-3-methoxycarbonyl-6-methyl-2,3,4,5-tetrahydropyridine-5-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-2-formyl-3-methoxycarbonyl-6-methyl-2,3,4,5-tetrahydropyridine-5-carboxylic acid?
The IUPAC name of 4-(3,4-dichlorophenyl)-2-formyl-3-methoxycarbonyl-6-methyl-2,3,4,5-tetrahydropyridine-5-carboxylic acid (CID 57034996) is 4-(3,4-dichlorophenyl)-2-formyl-3-methoxycarbonyl-6-methyl-2,3,4,5-tetrahydropyridine-5-carboxylic acid.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-2-formyl-3-methoxycarbonyl-6-methyl-2,3,4,5-tetrahydropyridine-5-carboxylic acid?
The canonical SMILES for 4-(3,4-dichlorophenyl)-2-formyl-3-methoxycarbonyl-6-methyl-2,3,4,5-tetrahydropyridine-5-carboxylic acid is COC(=O)C1C(C=O)N=C(C)C(C(=O)O)C1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-2-formyl-3-methoxycarbonyl-6-methyl-2,3,4,5-tetrahydropyridine-5-carboxylic acid?
The InChIKey is FJGQLUHVZILLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO5/c1-7-12(15(21)22)13(8-3-4-9(17)10(18)5-8)14(16(23)24-2)11(6-20)19-7/h3-6,11-14H,1-2H3,(H,21,22).
What are the key properties of 4-(3,4-dichlorophenyl)-2-formyl-3-methoxycarbonyl-6-methyl-2,3,4,5-tetrahydropyridine-5-carboxylic acid?
4-(3,4-dichlorophenyl)-2-formyl-3-methoxycarbonyl-6-methyl-2,3,4,5-tetrahydropyridine-5-carboxylic acid has a molecular weight of 372.20 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-2-formyl-3-methoxycarbonyl-6-methyl-2,3,4,5-tetrahydropyridine-5-carboxylic acid is sourced from PubChem (CID 57034996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).