(3,4-dichlorophenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C16H12Cl2O4 — CID 7841805

IUPAC(3,4-dichlorophenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESO=C(OCc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H12Cl2O4/c17-12-3-1-10(7-13(12)18)9-22-16(19)11-2-4-14-15(8-11)21-6-5-20-14/h1-4,7-8H,5-6,9H2
InChIKeyKUMKTLITYKLKFG-UHFFFAOYSA-N
MW339.17 g/mol
LogP4.12
Rot. Bonds3

About (3,4-dichlorophenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate

(3,4-dichlorophenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 7841805) has the molecular formula C16H12Cl2O4 and a molecular weight of 339.17 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID7841805
Molecular FormulaC16H12Cl2O4
Molecular Weight339.17 g/mol
Exact Mass338.01
IUPAC Name(3,4-dichlorophenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESO=C(OCc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H12Cl2O4/c17-12-3-1-10(7-13(12)18)9-22-16(19)11-2-4-14-15(8-11)21-6-5-20-14/h1-4,7-8H,5-6,9H2
InChIKeyKUMKTLITYKLKFG-UHFFFAOYSA-N
XLogP4.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.17
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2584345
(4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 2556848
(2,4-dichlorophenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 3477429
(4-fluorophenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 39817576
(4-methoxycarbonylphenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 32904300
(4-chlorophenyl)methyl 3,4-dichlorobenzoate
CID 977859
(3,6-dichloro-2-pyridinyl)methyl 1,3-benzodioxole-5-carboxylate
CID 56528427
(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657
(4-chlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 42967085
(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8819981
diethyl 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarboxylate
CID 3590202
ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
CID 138479505

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of (3,4-dichlorophenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 7841805) is (3,4-dichlorophenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for (3,4-dichlorophenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for (3,4-dichlorophenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate is O=C(OCc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of (3,4-dichlorophenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is KUMKTLITYKLKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2O4/c17-12-3-1-10(7-13(12)18)9-22-16(19)11-2-4-14-15(8-11)21-6-5-20-14/h1-4,7-8H,5-6,9H2.
What are the key properties of (3,4-dichlorophenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
(3,4-dichlorophenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 339.17 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 7841805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).