dimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1-ethyl-4H-pyridine-3,5-dicarboxylate

C18H18ClNO6 — CID 1336647

IUPACdimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1-ethyl-4H-pyridine-3,5-dicarboxylate
SMILESCCN1C=C(C(=O)OC)C(c2cc3c(cc2Cl)OCO3)C(C(=O)OC)=C1
InChIInChI=1S/C18H18ClNO6/c1-4-20-7-11(17(21)23-2)16(12(8-20)18(22)24-3)10-5-14-15(6-13(10)19)26-9-25-14/h5-8,16H,4,9H2,1-3H3
InChIKeyMFUUCXXGXNZRGQ-UHFFFAOYSA-N
MW379.80 g/mol
LogP2.60
Rot. Bonds4

About dimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1-ethyl-4H-pyridine-3,5-dicarboxylate

dimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1-ethyl-4H-pyridine-3,5-dicarboxylate (PubChem CID 1336647) has the molecular formula C18H18ClNO6 and a molecular weight of 379.80 g/mol. Its IUPAC name is dimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1-ethyl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1-ethyl-4H-pyridine-3,5-dicarboxylate
PubChem CID1336647
Molecular FormulaC18H18ClNO6
Molecular Weight379.80 g/mol
Exact Mass379.08
IUPAC Namedimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1-ethyl-4H-pyridine-3,5-dicarboxylate
SMILESCCN1C=C(C(=O)OC)C(c2cc3c(cc2Cl)OCO3)C(C(=O)OC)=C1
InChIInChI=1S/C18H18ClNO6/c1-4-20-7-11(17(21)23-2)16(12(8-20)18(22)24-3)10-5-14-15(6-13(10)19)26-9-25-14/h5-8,16H,4,9H2,1-3H3
InChIKeyMFUUCXXGXNZRGQ-UHFFFAOYSA-N
XLogP2.60
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1-ethyl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1-ethyl-4H-pyridine-3,5-dicarboxylate (CID 1336647) is dimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1-ethyl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1-ethyl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1-ethyl-4H-pyridine-3,5-dicarboxylate is CCN1C=C(C(=O)OC)C(c2cc3c(cc2Cl)OCO3)C(C(=O)OC)=C1.
What is the InChIKey of dimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1-ethyl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is MFUUCXXGXNZRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO6/c1-4-20-7-11(17(21)23-2)16(12(8-20)18(22)24-3)10-5-14-15(6-13(10)19)26-9-25-14/h5-8,16H,4,9H2,1-3H3.
What are the key properties of dimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1-ethyl-4H-pyridine-3,5-dicarboxylate?
dimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1-ethyl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 379.80 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-1-ethyl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1336647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).