disodium;4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonyl-4H-pyridine-2,3-dicarboxylate

C20H20ClNNa2O6 — CID 21284343

IUPACdisodium;4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonyl-4H-pyridine-2,3-dicarboxylate
SMILESCCN1C(C)=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)[O-])=C1C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C20H22ClNO6.2Na/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);;/q;2*+1/p-2
InChIKeyHMSJRRPUSVSTGT-UHFFFAOYSA-L
MW451.81 g/mol
LogP-5.25
Rot. Bonds6

About disodium;4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonyl-4H-pyridine-2,3-dicarboxylate

disodium;4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 21284343) has the molecular formula C20H20ClNNa2O6 and a molecular weight of 451.81 g/mol. Its IUPAC name is disodium;4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedisodium;4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonyl-4H-pyridine-2,3-dicarboxylate
PubChem CID21284343
Molecular FormulaC20H20ClNNa2O6
Molecular Weight451.81 g/mol
Exact Mass451.08
IUPAC Namedisodium;4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonyl-4H-pyridine-2,3-dicarboxylate
SMILESCCN1C(C)=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)[O-])=C1C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C20H22ClNO6.2Na/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);;/q;2*+1/p-2
InChIKeyHMSJRRPUSVSTGT-UHFFFAOYSA-L
XLogP-5.25
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.81
LogP ≤ 5-5.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of disodium;4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of disodium;4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonyl-4H-pyridine-2,3-dicarboxylate (CID 21284343) is disodium;4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for disodium;4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for disodium;4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonyl-4H-pyridine-2,3-dicarboxylate is CCN1C(C)=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)[O-])=C1C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is HMSJRRPUSVSTGT-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H22ClNO6.2Na/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);;/q;2*+1/p-2.
What are the key properties of disodium;4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonyl-4H-pyridine-2,3-dicarboxylate?
disodium;4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 451.81 g/mol, XLogP of -5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 21284343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).