3-O-methyl 5-O-propan-2-yl 4-(2,3-dichlorophenyl)-1,2-dimethyl-4H-pyridine-3,5-dicarboxylate

C19H21Cl2NO4 — CID 139902459

IUPAC3-O-methyl 5-O-propan-2-yl 4-(2,3-dichlorophenyl)-1,2-dimethyl-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N(C)C=C(C(=O)OC(C)C)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C19H21Cl2NO4/c1-10(2)26-18(23)13-9-22(4)11(3)15(19(24)25-5)16(13)12-7-6-8-14(20)17(12)21/h6-10,16H,1-5H3
InChIKeyDGKZSQFOJFGALW-UHFFFAOYSA-N
MW398.29 g/mol
LogP4.30
Rot. Bonds4

About 3-O-methyl 5-O-propan-2-yl 4-(2,3-dichlorophenyl)-1,2-dimethyl-4H-pyridine-3,5-dicarboxylate

3-O-methyl 5-O-propan-2-yl 4-(2,3-dichlorophenyl)-1,2-dimethyl-4H-pyridine-3,5-dicarboxylate (PubChem CID 139902459) has the molecular formula C19H21Cl2NO4 and a molecular weight of 398.29 g/mol. Its IUPAC name is 3-O-methyl 5-O-propan-2-yl 4-(2,3-dichlorophenyl)-1,2-dimethyl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-propan-2-yl 4-(2,3-dichlorophenyl)-1,2-dimethyl-4H-pyridine-3,5-dicarboxylate
PubChem CID139902459
Molecular FormulaC19H21Cl2NO4
Molecular Weight398.29 g/mol
Exact Mass397.08
IUPAC Name3-O-methyl 5-O-propan-2-yl 4-(2,3-dichlorophenyl)-1,2-dimethyl-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N(C)C=C(C(=O)OC(C)C)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C19H21Cl2NO4/c1-10(2)26-18(23)13-9-22(4)11(3)15(19(24)25-5)16(13)12-7-6-8-14(20)17(12)21/h6-10,16H,1-5H3
InChIKeyDGKZSQFOJFGALW-UHFFFAOYSA-N
XLogP4.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-propan-2-yl 4-(2,3-dichlorophenyl)-1,2-dimethyl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-methyl 5-O-propan-2-yl 4-(2,3-dichlorophenyl)-1,2-dimethyl-4H-pyridine-3,5-dicarboxylate (CID 139902459) is 3-O-methyl 5-O-propan-2-yl 4-(2,3-dichlorophenyl)-1,2-dimethyl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-propan-2-yl 4-(2,3-dichlorophenyl)-1,2-dimethyl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-propan-2-yl 4-(2,3-dichlorophenyl)-1,2-dimethyl-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=C(C)N(C)C=C(C(=O)OC(C)C)C1c1cccc(Cl)c1Cl.
What is the InChIKey of 3-O-methyl 5-O-propan-2-yl 4-(2,3-dichlorophenyl)-1,2-dimethyl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is DGKZSQFOJFGALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NO4/c1-10(2)26-18(23)13-9-22(4)11(3)15(19(24)25-5)16(13)12-7-6-8-14(20)17(12)21/h6-10,16H,1-5H3.
What are the key properties of 3-O-methyl 5-O-propan-2-yl 4-(2,3-dichlorophenyl)-1,2-dimethyl-4H-pyridine-3,5-dicarboxylate?
3-O-methyl 5-O-propan-2-yl 4-(2,3-dichlorophenyl)-1,2-dimethyl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 398.29 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 5-O-propan-2-yl 4-(2,3-dichlorophenyl)-1,2-dimethyl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 139902459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).