(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,6-dichloropyridine-2-carboxylate

C15H10Cl3NO4 — CID 55308827

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,6-dichloropyridine-2-carboxylate
SMILESO=C(OCc1cc(Cl)cc2c1OCOC2)c1nc(Cl)ccc1Cl
InChIInChI=1S/C15H10Cl3NO4/c16-10-3-8-5-21-7-23-14(8)9(4-10)6-22-15(20)13-11(17)1-2-12(18)19-13/h1-4H,5-7H2
InChIKeyQJPOPKBRGLOVJC-UHFFFAOYSA-N
MW374.61 g/mol
LogP4.27
Rot. Bonds3

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,6-dichloropyridine-2-carboxylate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,6-dichloropyridine-2-carboxylate (PubChem CID 55308827) has the molecular formula C15H10Cl3NO4 and a molecular weight of 374.61 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,6-dichloropyridine-2-carboxylate
PubChem CID55308827
Molecular FormulaC15H10Cl3NO4
Molecular Weight374.61 g/mol
Exact Mass372.97
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,6-dichloropyridine-2-carboxylate
SMILESO=C(OCc1cc(Cl)cc2c1OCOC2)c1nc(Cl)ccc1Cl
InChIInChI=1S/C15H10Cl3NO4/c16-10-3-8-5-21-7-23-14(8)9(4-10)6-22-15(20)13-11(17)1-2-12(18)19-13/h1-4H,5-7H2
InChIKeyQJPOPKBRGLOVJC-UHFFFAOYSA-N
XLogP4.27
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.61
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxybenzoate
CID 7484890
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-methylthiophene-2-carboxylate
CID 7505232
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 7364716
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-benzoylbenzoate
CID 7203869
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluorobenzoate
CID 7508664
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dimethylbenzoate
CID 7794134
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-1H-indene-5-carboxylate
CID 9010418
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275010
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-bromo-2-hydroxybenzoate
CID 7786367
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-bromo-4-methoxybenzoate
CID 7647963
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluoro-4-methoxybenzoate
CID 7490898
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxy-3-methylbenzoate
CID 7416188

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,6-dichloropyridine-2-carboxylate (CID 55308827) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,6-dichloropyridine-2-carboxylate is O=C(OCc1cc(Cl)cc2c1OCOC2)c1nc(Cl)ccc1Cl.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,6-dichloropyridine-2-carboxylate?
The InChIKey is QJPOPKBRGLOVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl3NO4/c16-10-3-8-5-21-7-23-14(8)9(4-10)6-22-15(20)13-11(17)1-2-12(18)19-13/h1-4H,5-7H2.
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,6-dichloropyridine-2-carboxylate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,6-dichloropyridine-2-carboxylate has a molecular weight of 374.61 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 55308827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).