[4-(2-chlorophenyl)-5-(imidazole-1-carbonyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate

C21H22ClN3O4 — CID 67795489

IUPAC[4-(2-chlorophenyl)-5-(imidazole-1-carbonyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
SMILESCC1=C(OC(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)n2ccnc2)=C(C)N1
InChIInChI=1S/C21H22ClN3O4/c1-12(2)28-21(27)29-19-14(4)24-13(3)17(20(26)25-10-9-23-11-25)18(19)15-7-5-6-8-16(15)22/h5-12,18,24H,1-4H3
InChIKeyXMVVQKKNKUQVJA-UHFFFAOYSA-N
MW415.88 g/mol
LogP4.63
Rot. Bonds4

About [4-(2-chlorophenyl)-5-(imidazole-1-carbonyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate

[4-(2-chlorophenyl)-5-(imidazole-1-carbonyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate (PubChem CID 67795489) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is [4-(2-chlorophenyl)-5-(imidazole-1-carbonyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate.

Molecular Properties

Compound Name[4-(2-chlorophenyl)-5-(imidazole-1-carbonyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
PubChem CID67795489
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Name[4-(2-chlorophenyl)-5-(imidazole-1-carbonyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
SMILESCC1=C(OC(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)n2ccnc2)=C(C)N1
InChIInChI=1S/C21H22ClN3O4/c1-12(2)28-21(27)29-19-14(4)24-13(3)17(20(26)25-10-9-23-11-25)18(19)15-7-5-6-8-16(15)22/h5-12,18,24H,1-4H3
InChIKeyXMVVQKKNKUQVJA-UHFFFAOYSA-N
XLogP4.63
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl 4-(2,3-dichlorophenyl)-5-(imidazole-1-carbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 67724396
(3-chloro-2-methylphenyl)-imidazol-1-ylmethanone
CID 110463733
[5-(2-cyanoethoxycarbonyloxy)-2,6-dimethyl-4-quinolin-4-yl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
CID 70599384
2-[[2,6-dimethyl-5-propan-2-yloxycarbonyloxy-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl]oxycarbonyloxy]ethyl benzoate
CID 70598897
[4-(2,3-dichlorophenyl)-5-methoxycarbonyloxy-2,6-dimethyl-1,4-dihydropyridin-3-yl]oxycarbonyloxymethyl butanoate
CID 23215646
[3,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridazin-5-yl] propan-2-yl carbonate
CID 70567380
5-O-(1-cyanoethyl) 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923856
[2-methyl-4-(2-nitrophenyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridin-3-yl] propan-2-yl carbonate
CID 70516638
[2,4-diamino-5-(2-chlorophenyl)-7-methyl-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] 2,2,2-trifluoroethyl carbonate
CID 70474524
[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
CID 70572935
5-O-methyl 3-O-propan-2-yl (4R)-4-(2-chlorophenyl)-2-methyl-6-[(Z)-3-oxobut-1-enyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 92857308
[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70410877

Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)-5-(imidazole-1-carbonyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate?
The IUPAC name of [4-(2-chlorophenyl)-5-(imidazole-1-carbonyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate (CID 67795489) is [4-(2-chlorophenyl)-5-(imidazole-1-carbonyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate.
What is the SMILES notation for [4-(2-chlorophenyl)-5-(imidazole-1-carbonyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate?
The canonical SMILES for [4-(2-chlorophenyl)-5-(imidazole-1-carbonyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate is CC1=C(OC(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)n2ccnc2)=C(C)N1.
What is the InChIKey of [4-(2-chlorophenyl)-5-(imidazole-1-carbonyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate?
The InChIKey is XMVVQKKNKUQVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c1-12(2)28-21(27)29-19-14(4)24-13(3)17(20(26)25-10-9-23-11-25)18(19)15-7-5-6-8-16(15)22/h5-12,18,24H,1-4H3.
What are the key properties of [4-(2-chlorophenyl)-5-(imidazole-1-carbonyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate?
[4-(2-chlorophenyl)-5-(imidazole-1-carbonyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate has a molecular weight of 415.88 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)-5-(imidazole-1-carbonyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate is sourced from PubChem (CID 67795489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).