(7-chloro-1,3-benzodioxol-5-yl)methyl 2-(4-propanoylphenoxy)acetate

C19H17ClO6 — CID 7603501

IUPAC(7-chloro-1,3-benzodioxol-5-yl)methyl 2-(4-propanoylphenoxy)acetate
SMILESCCC(=O)c1ccc(OCC(=O)OCc2cc(Cl)c3c(c2)OCO3)cc1
InChIInChI=1S/C19H17ClO6/c1-2-16(21)13-3-5-14(6-4-13)23-10-18(22)24-9-12-7-15(20)19-17(8-12)25-11-26-19/h3-8H,2,9-11H2,1H3
InChIKeyQJQWTBCISZXGNX-UHFFFAOYSA-N
MW376.79 g/mol
LogP3.78
Rot. Bonds7

About (7-chloro-1,3-benzodioxol-5-yl)methyl 2-(4-propanoylphenoxy)acetate

(7-chloro-1,3-benzodioxol-5-yl)methyl 2-(4-propanoylphenoxy)acetate (PubChem CID 7603501) has the molecular formula C19H17ClO6 and a molecular weight of 376.79 g/mol. Its IUPAC name is (7-chloro-1,3-benzodioxol-5-yl)methyl 2-(4-propanoylphenoxy)acetate.

Molecular Properties

Compound Name(7-chloro-1,3-benzodioxol-5-yl)methyl 2-(4-propanoylphenoxy)acetate
PubChem CID7603501
Molecular FormulaC19H17ClO6
Molecular Weight376.79 g/mol
Exact Mass376.07
IUPAC Name(7-chloro-1,3-benzodioxol-5-yl)methyl 2-(4-propanoylphenoxy)acetate
SMILESCCC(=O)c1ccc(OCC(=O)OCc2cc(Cl)c3c(c2)OCO3)cc1
InChIInChI=1S/C19H17ClO6/c1-2-16(21)13-3-5-14(6-4-13)23-10-18(22)24-9-12-7-15(20)19-17(8-12)25-11-26-19/h3-8H,2,9-11H2,1H3
InChIKeyQJQWTBCISZXGNX-UHFFFAOYSA-N
XLogP3.78
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.79
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 9326283
(7-chloro-1,3-benzodioxol-5-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 24557812
(7-chloro-1,3-benzodioxol-5-yl)methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 18276139
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2,6-dimethylphenoxy)acetate
CID 18227167
(7-chloro-1,3-benzodioxol-5-yl)methyl 2-[(6-chloropyridazin-3-yl)-methylamino]acetate
CID 71887951
(7-chloro-1,3-benzodioxol-5-yl)methyl 2-naphthalen-1-ylacetate
CID 18267753
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-propan-2-yloxybenzoate
CID 7627354
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-(4-methoxyphenoxy)propanoate
CID 27713540
(3-cyanophenyl)methyl 2-(4-propanoylphenoxy)acetate
CID 7855036
(2R)-2-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]propanoic acid
CID 104875465
(7-chloro-1,3-benzodioxol-5-yl)methyl 3-phenoxybenzoate
CID 7603481
methyl 4-[(E)-3-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 8857479

Frequently Asked Questions

What is the IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)methyl 2-(4-propanoylphenoxy)acetate?
The IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)methyl 2-(4-propanoylphenoxy)acetate (CID 7603501) is (7-chloro-1,3-benzodioxol-5-yl)methyl 2-(4-propanoylphenoxy)acetate.
What is the SMILES notation for (7-chloro-1,3-benzodioxol-5-yl)methyl 2-(4-propanoylphenoxy)acetate?
The canonical SMILES for (7-chloro-1,3-benzodioxol-5-yl)methyl 2-(4-propanoylphenoxy)acetate is CCC(=O)c1ccc(OCC(=O)OCc2cc(Cl)c3c(c2)OCO3)cc1.
What is the InChIKey of (7-chloro-1,3-benzodioxol-5-yl)methyl 2-(4-propanoylphenoxy)acetate?
The InChIKey is QJQWTBCISZXGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClO6/c1-2-16(21)13-3-5-14(6-4-13)23-10-18(22)24-9-12-7-15(20)19-17(8-12)25-11-26-19/h3-8H,2,9-11H2,1H3.
What are the key properties of (7-chloro-1,3-benzodioxol-5-yl)methyl 2-(4-propanoylphenoxy)acetate?
(7-chloro-1,3-benzodioxol-5-yl)methyl 2-(4-propanoylphenoxy)acetate has a molecular weight of 376.79 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-1,3-benzodioxol-5-yl)methyl 2-(4-propanoylphenoxy)acetate is sourced from PubChem (CID 7603501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).