(7-chloro-1,3-benzodioxol-5-yl)methyl 3-phenoxybenzoate

C21H15ClO5 — CID 7603481

IUPAC(7-chloro-1,3-benzodioxol-5-yl)methyl 3-phenoxybenzoate
SMILESO=C(OCc1cc(Cl)c2c(c1)OCO2)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H15ClO5/c22-18-9-14(10-19-20(18)26-13-25-19)12-24-21(23)15-5-4-8-17(11-15)27-16-6-2-1-3-7-16/h1-11H,12-13H2
InChIKeyQKRKUMMWNDDFKG-UHFFFAOYSA-N
MW382.80 g/mol
LogP5.22
Rot. Bonds5

About (7-chloro-1,3-benzodioxol-5-yl)methyl 3-phenoxybenzoate

(7-chloro-1,3-benzodioxol-5-yl)methyl 3-phenoxybenzoate (PubChem CID 7603481) has the molecular formula C21H15ClO5 and a molecular weight of 382.80 g/mol. Its IUPAC name is (7-chloro-1,3-benzodioxol-5-yl)methyl 3-phenoxybenzoate.

Molecular Properties

Compound Name(7-chloro-1,3-benzodioxol-5-yl)methyl 3-phenoxybenzoate
PubChem CID7603481
Molecular FormulaC21H15ClO5
Molecular Weight382.80 g/mol
Exact Mass382.06
IUPAC Name(7-chloro-1,3-benzodioxol-5-yl)methyl 3-phenoxybenzoate
SMILESO=C(OCc1cc(Cl)c2c(c1)OCO2)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H15ClO5/c22-18-9-14(10-19-20(18)26-13-25-19)12-24-21(23)15-5-4-8-17(11-15)27-16-6-2-1-3-7-16/h1-11H,12-13H2
InChIKeyQKRKUMMWNDDFKG-UHFFFAOYSA-N
XLogP5.22
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.80
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(7-chloro-1,3-benzodioxol-5-yl)methyl 2-naphthalen-1-ylacetate
CID 18267753
(7-chloro-1,3-benzodioxol-5-yl)methyl 4-(2-oxopyrrolidin-1-yl)benzoate
CID 24557972
1,3-benzodioxol-5-yl 3-phenoxybenzoate
CID 4565190
5-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]pyridine-3-carboxylic acid
CID 63850150
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3,5-dimethylbenzoate
CID 7604452
(7-chloro-1,3-benzodioxol-5-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 55458749
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-propan-2-yloxybenzoate
CID 7627354
(7-chloro-1,3-benzodioxol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 28554247
(7-chloro-1,3-benzodioxol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 24557490
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl furan-2-carboxylate
CID 18196862
(7-chloro-1,3-benzodioxol-5-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 24557812
(7-chloro-1,3-benzodioxol-5-yl)methyl 2-(4-propanoylphenoxy)acetate
CID 7603501

Frequently Asked Questions

What is the IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)methyl 3-phenoxybenzoate?
The IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)methyl 3-phenoxybenzoate (CID 7603481) is (7-chloro-1,3-benzodioxol-5-yl)methyl 3-phenoxybenzoate.
What is the SMILES notation for (7-chloro-1,3-benzodioxol-5-yl)methyl 3-phenoxybenzoate?
The canonical SMILES for (7-chloro-1,3-benzodioxol-5-yl)methyl 3-phenoxybenzoate is O=C(OCc1cc(Cl)c2c(c1)OCO2)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of (7-chloro-1,3-benzodioxol-5-yl)methyl 3-phenoxybenzoate?
The InChIKey is QKRKUMMWNDDFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClO5/c22-18-9-14(10-19-20(18)26-13-25-19)12-24-21(23)15-5-4-8-17(11-15)27-16-6-2-1-3-7-16/h1-11H,12-13H2.
What are the key properties of (7-chloro-1,3-benzodioxol-5-yl)methyl 3-phenoxybenzoate?
(7-chloro-1,3-benzodioxol-5-yl)methyl 3-phenoxybenzoate has a molecular weight of 382.80 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-1,3-benzodioxol-5-yl)methyl 3-phenoxybenzoate is sourced from PubChem (CID 7603481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).