2-O-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate

C19H17ClO6 — CID 56504982

IUPAC2-O-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccccc1C(=O)OCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C19H17ClO6/c1-23-18(21)13-5-2-3-6-14(13)19(22)26-11-12-9-15(20)17-16(10-12)24-7-4-8-25-17/h2-3,5-6,9-10H,4,7-8,11H2,1H3
InChIKeyQGUMWZWCYKQCGL-UHFFFAOYSA-N
MW376.79 g/mol
LogP3.64
Rot. Bonds4

About 2-O-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate

2-O-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate (PubChem CID 56504982) has the molecular formula C19H17ClO6 and a molecular weight of 376.79 g/mol. Its IUPAC name is 2-O-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
PubChem CID56504982
Molecular FormulaC19H17ClO6
Molecular Weight376.79 g/mol
Exact Mass376.07
IUPAC Name2-O-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccccc1C(=O)OCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C19H17ClO6/c1-23-18(21)13-5-2-3-6-14(13)19(22)26-11-12-9-15(20)17-16(10-12)24-7-4-8-25-17/h2-3,5-6,9-10H,4,7-8,11H2,1H3
InChIKeyQGUMWZWCYKQCGL-UHFFFAOYSA-N
XLogP3.64
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.79
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-O-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate with MolForge

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Related Compounds

(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-methylsulfonylbenzoate
CID 18199254
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2H-chromene-3-carboxylate
CID 8748501
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46425811
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-hydroxy-5-methoxybenzoate
CID 7630683
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1H-indole-3-carboxylate
CID 7644968
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (3R)-3-acetamido-3-phenylpropanoate
CID 8850662
N-(2-acetylphenyl)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
CID 34805930
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl furan-2-carboxylate
CID 18196862
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3,5-dimethylbenzoate
CID 7604452
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
CID 27110882
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-methylthiophene-2-carboxylate
CID 24633828
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-(4-methoxyphenoxy)propanoate
CID 27713540

Frequently Asked Questions

What is the IUPAC name of 2-O-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate (CID 56504982) is 2-O-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate is COC(=O)c1ccccc1C(=O)OCc1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 2-O-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate?
The InChIKey is QGUMWZWCYKQCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClO6/c1-23-18(21)13-5-2-3-6-14(13)19(22)26-11-12-9-15(20)17-16(10-12)24-7-4-8-25-17/h2-3,5-6,9-10H,4,7-8,11H2,1H3.
What are the key properties of 2-O-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate?
2-O-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate has a molecular weight of 376.79 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 56504982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).