propan-2-yl 4-(2,3-dichlorophenyl)-5-(imidazole-1-carbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

C21H21Cl2N3O3 — CID 67724396

IUPACpropan-2-yl 4-(2,3-dichlorophenyl)-5-(imidazole-1-carbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccc(Cl)c2Cl)C(C(=O)n2ccnc2)=C(C)N1
InChIInChI=1S/C21H21Cl2N3O3/c1-11(2)29-21(28)17-13(4)25-12(3)16(20(27)26-9-8-24-10-26)18(17)14-6-5-7-15(22)19(14)23/h5-11,18,25H,1-4H3
InChIKeyZVSWCGQEUGITCW-UHFFFAOYSA-N
MW434.32 g/mol
LogP4.72
Rot. Bonds4

About propan-2-yl 4-(2,3-dichlorophenyl)-5-(imidazole-1-carbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

propan-2-yl 4-(2,3-dichlorophenyl)-5-(imidazole-1-carbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 67724396) has the molecular formula C21H21Cl2N3O3 and a molecular weight of 434.32 g/mol. Its IUPAC name is propan-2-yl 4-(2,3-dichlorophenyl)-5-(imidazole-1-carbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(2,3-dichlorophenyl)-5-(imidazole-1-carbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
PubChem CID67724396
Molecular FormulaC21H21Cl2N3O3
Molecular Weight434.32 g/mol
Exact Mass433.10
IUPAC Namepropan-2-yl 4-(2,3-dichlorophenyl)-5-(imidazole-1-carbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccc(Cl)c2Cl)C(C(=O)n2ccnc2)=C(C)N1
InChIInChI=1S/C21H21Cl2N3O3/c1-11(2)29-21(28)17-13(4)25-12(3)16(20(27)26-9-8-24-10-26)18(17)14-6-5-7-15(22)19(14)23/h5-11,18,25H,1-4H3
InChIKeyZVSWCGQEUGITCW-UHFFFAOYSA-N
XLogP4.72
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(2,3-dichlorophenyl)-5-(imidazole-1-carbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of propan-2-yl 4-(2,3-dichlorophenyl)-5-(imidazole-1-carbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 67724396) is propan-2-yl 4-(2,3-dichlorophenyl)-5-(imidazole-1-carbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-(2,3-dichlorophenyl)-5-(imidazole-1-carbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 4-(2,3-dichlorophenyl)-5-(imidazole-1-carbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is CC1=C(C(=O)OC(C)C)C(c2cccc(Cl)c2Cl)C(C(=O)n2ccnc2)=C(C)N1.
What is the InChIKey of propan-2-yl 4-(2,3-dichlorophenyl)-5-(imidazole-1-carbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is ZVSWCGQEUGITCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O3/c1-11(2)29-21(28)17-13(4)25-12(3)16(20(27)26-9-8-24-10-26)18(17)14-6-5-7-15(22)19(14)23/h5-11,18,25H,1-4H3.
What are the key properties of propan-2-yl 4-(2,3-dichlorophenyl)-5-(imidazole-1-carbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
propan-2-yl 4-(2,3-dichlorophenyl)-5-(imidazole-1-carbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 434.32 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(2,3-dichlorophenyl)-5-(imidazole-1-carbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 67724396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).