(4-chlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate

C19H17ClO5 — CID 42967085

IUPAC(4-chlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCO2)OCc1ccc(Cl)cc1
InChIInChI=1S/C19H17ClO5/c20-15-4-1-13(2-5-15)12-25-19(22)8-6-16(21)14-3-7-17-18(11-14)24-10-9-23-17/h1-5,7,11H,6,8-10,12H2
InChIKeyVMHXBCAHRHYZIE-UHFFFAOYSA-N
MW360.79 g/mol
LogP3.82
Rot. Bonds6

About (4-chlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate

(4-chlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate (PubChem CID 42967085) has the molecular formula C19H17ClO5 and a molecular weight of 360.79 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
PubChem CID42967085
Molecular FormulaC19H17ClO5
Molecular Weight360.79 g/mol
Exact Mass360.08
IUPAC Name(4-chlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCO2)OCc1ccc(Cl)cc1
InChIInChI=1S/C19H17ClO5/c20-15-4-1-13(2-5-15)12-25-19(22)8-6-16(21)14-3-7-17-18(11-14)24-10-9-23-17/h1-5,7,11H,6,8-10,12H2
InChIKeyVMHXBCAHRHYZIE-UHFFFAOYSA-N
XLogP3.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.79
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 2556848
butyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 60731120
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 24593426
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 47005588
(2-bromo-4-fluorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 16592669
(4-imidazol-1-ylphenyl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanoate
CID 167976127
propyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 60644564
(3,4-dichlorophenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841805
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 4102149
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 54941499
N'-[2-(4-chlorophenyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 31727289
7-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)heptan-1-one
CID 116551530

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?
The IUPAC name of (4-chlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate (CID 42967085) is (4-chlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate.
What is the SMILES notation for (4-chlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?
The canonical SMILES for (4-chlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate is O=C(CCC(=O)c1ccc2c(c1)OCCO2)OCc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?
The InChIKey is VMHXBCAHRHYZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClO5/c20-15-4-1-13(2-5-15)12-25-19(22)8-6-16(21)14-3-7-17-18(11-14)24-10-9-23-17/h1-5,7,11H,6,8-10,12H2.
What are the key properties of (4-chlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?
(4-chlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate has a molecular weight of 360.79 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate is sourced from PubChem (CID 42967085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).