4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonyl-4H-pyridine-2,3-dicarboxylic acid

C20H22ClNO6 — CID 10477826

IUPAC4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonyl-4H-pyridine-2,3-dicarboxylic acid
SMILESCCN1C(C)=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C1C(=O)O
InChIInChI=1S/C20H22ClNO6/c1-5-22-11(4)14(20(27)28-10(2)3)15(12-8-6-7-9-13(12)21)16(18(23)24)17(22)19(25)26/h6-10,15H,5H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyOIDMNXKQVHXWLV-UHFFFAOYSA-N
MW407.85 g/mol
LogP3.41
Rot. Bonds6

About 4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonyl-4H-pyridine-2,3-dicarboxylic acid

4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonyl-4H-pyridine-2,3-dicarboxylic acid (PubChem CID 10477826) has the molecular formula C20H22ClNO6 and a molecular weight of 407.85 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonyl-4H-pyridine-2,3-dicarboxylic acid.

Molecular Properties

Compound Name4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonyl-4H-pyridine-2,3-dicarboxylic acid
PubChem CID10477826
Molecular FormulaC20H22ClNO6
Molecular Weight407.85 g/mol
Exact Mass407.11
IUPAC Name4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonyl-4H-pyridine-2,3-dicarboxylic acid
SMILESCCN1C(C)=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C1C(=O)O
InChIInChI=1S/C20H22ClNO6/c1-5-22-11(4)14(20(27)28-10(2)3)15(12-8-6-7-9-13(12)21)16(18(23)24)17(22)19(25)26/h6-10,15H,5H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyOIDMNXKQVHXWLV-UHFFFAOYSA-N
XLogP3.41
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonyl-4H-pyridine-2,3-dicarboxylic acid?
The IUPAC name of 4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonyl-4H-pyridine-2,3-dicarboxylic acid (CID 10477826) is 4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonyl-4H-pyridine-2,3-dicarboxylic acid.
What is the SMILES notation for 4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonyl-4H-pyridine-2,3-dicarboxylic acid?
The canonical SMILES for 4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonyl-4H-pyridine-2,3-dicarboxylic acid is CCN1C(C)=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C1C(=O)O.
What is the InChIKey of 4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonyl-4H-pyridine-2,3-dicarboxylic acid?
The InChIKey is OIDMNXKQVHXWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO6/c1-5-22-11(4)14(20(27)28-10(2)3)15(12-8-6-7-9-13(12)21)16(18(23)24)17(22)19(25)26/h6-10,15H,5H2,1-4H3,(H,23,24)(H,25,26).
What are the key properties of 4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonyl-4H-pyridine-2,3-dicarboxylic acid?
4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonyl-4H-pyridine-2,3-dicarboxylic acid has a molecular weight of 407.85 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonyl-4H-pyridine-2,3-dicarboxylic acid is sourced from PubChem (CID 10477826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).