ethyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-prop-2-enoyl-3,4-dihydropyridine-3-carboxylate

C19H19Cl2NO3 — CID 91325089

IUPACethyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-prop-2-enoyl-3,4-dihydropyridine-3-carboxylate
SMILESC=CC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C19H19Cl2NO3/c1-5-14(23)15-10(3)22-11(4)16(19(24)25-6-2)17(15)12-8-7-9-13(20)18(12)21/h5,7-9,16-17H,1,6H2,2-4H3
InChIKeyBSIPPEWCNBACSF-UHFFFAOYSA-N
MW380.27 g/mol
LogP4.76
Rot. Bonds5

About ethyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-prop-2-enoyl-3,4-dihydropyridine-3-carboxylate

ethyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-prop-2-enoyl-3,4-dihydropyridine-3-carboxylate (PubChem CID 91325089) has the molecular formula C19H19Cl2NO3 and a molecular weight of 380.27 g/mol. Its IUPAC name is ethyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-prop-2-enoyl-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-prop-2-enoyl-3,4-dihydropyridine-3-carboxylate
PubChem CID91325089
Molecular FormulaC19H19Cl2NO3
Molecular Weight380.27 g/mol
Exact Mass379.07
IUPAC Nameethyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-prop-2-enoyl-3,4-dihydropyridine-3-carboxylate
SMILESC=CC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C19H19Cl2NO3/c1-5-14(23)15-10(3)22-11(4)16(19(24)25-6-2)17(15)12-8-7-9-13(20)18(12)21/h5,7-9,16-17H,1,6H2,2-4H3
InChIKeyBSIPPEWCNBACSF-UHFFFAOYSA-N
XLogP4.76
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-O-(2-bromoethyl) 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54282572
ethyl (4R)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6961501
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-(4-hydroxybut-2-ynoxymethyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54194832
ethyl 4-(2,3-dichlorophenyl)-2-methyl-5-oxo-6-propyl-3,4-dihydro-1,6-naphthyridine-3-carboxylate
CID 54560388
5-O-ethyl 3-O-methyl 6-[(4-amino-4-oxobut-2-ynoxy)methyl]-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54492910
5-O-ethyl 3-O-methyl 6-(carbamimidoylsulfanylmethyl)-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 57039817
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxymethyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 57071468
5-O-tert-butyl 3-O-prop-2-enyl 6-(benzylsulfanylmethyl)-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54370819
diethyl 4-(2,4-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937169
butyl (4S)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089078
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-[[2-hydroxy-2-methyl-3-(1,2,4-triazol-1-yl)propoxy]methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54547757
diethyl 2,6-dimethyl-4-(6-methyl-1-oxidopyridin-1-ium-2-yl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54224436

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-prop-2-enoyl-3,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-prop-2-enoyl-3,4-dihydropyridine-3-carboxylate (CID 91325089) is ethyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-prop-2-enoyl-3,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-prop-2-enoyl-3,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-prop-2-enoyl-3,4-dihydropyridine-3-carboxylate is C=CC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1cccc(Cl)c1Cl.
What is the InChIKey of ethyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-prop-2-enoyl-3,4-dihydropyridine-3-carboxylate?
The InChIKey is BSIPPEWCNBACSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO3/c1-5-14(23)15-10(3)22-11(4)16(19(24)25-6-2)17(15)12-8-7-9-13(20)18(12)21/h5,7-9,16-17H,1,6H2,2-4H3.
What are the key properties of ethyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-prop-2-enoyl-3,4-dihydropyridine-3-carboxylate?
ethyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-prop-2-enoyl-3,4-dihydropyridine-3-carboxylate has a molecular weight of 380.27 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-prop-2-enoyl-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 91325089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).