(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxy-3-methylbenzoate

C17H15ClO5 — CID 7416188

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OCc2cc(Cl)cc3c2OCOC3)c1O
InChIInChI=1S/C17H15ClO5/c1-10-3-2-4-14(15(10)19)17(20)22-8-12-6-13(18)5-11-7-21-9-23-16(11)12/h2-6,19H,7-9H2,1H3
InChIKeyONHRHNZKFWMGFF-UHFFFAOYSA-N
MW334.76 g/mol
LogP3.58
Rot. Bonds3

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxy-3-methylbenzoate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxy-3-methylbenzoate (PubChem CID 7416188) has the molecular formula C17H15ClO5 and a molecular weight of 334.76 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxy-3-methylbenzoate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxy-3-methylbenzoate
PubChem CID7416188
Molecular FormulaC17H15ClO5
Molecular Weight334.76 g/mol
Exact Mass334.06
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OCc2cc(Cl)cc3c2OCOC3)c1O
InChIInChI=1S/C17H15ClO5/c1-10-3-2-4-14(15(10)19)17(20)22-8-12-6-13(18)5-11-7-21-9-23-16(11)12/h2-6,19H,7-9H2,1H3
InChIKeyONHRHNZKFWMGFF-UHFFFAOYSA-N
XLogP3.58
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxybenzoate
CID 7484890
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluorobenzoate
CID 7508664
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dimethylbenzoate
CID 7794134
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-bromo-2-hydroxybenzoate
CID 7786367
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate
CID 55444069
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-methylthiophene-2-carboxylate
CID 7505232
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-amino-3-methylbenzoate
CID 18169718
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(tetrazol-1-yl)benzoate
CID 41238451
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-benzoylbenzoate
CID 7203869
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 7364716
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluoro-4-methoxybenzoate
CID 7490898
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 7175499

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxy-3-methylbenzoate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxy-3-methylbenzoate (CID 7416188) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxy-3-methylbenzoate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxy-3-methylbenzoate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxy-3-methylbenzoate is Cc1cccc(C(=O)OCc2cc(Cl)cc3c2OCOC3)c1O.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxy-3-methylbenzoate?
The InChIKey is ONHRHNZKFWMGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO5/c1-10-3-2-4-14(15(10)19)17(20)22-8-12-6-13(18)5-11-7-21-9-23-16(11)12/h2-6,19H,7-9H2,1H3.
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxy-3-methylbenzoate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxy-3-methylbenzoate has a molecular weight of 334.76 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxy-3-methylbenzoate is sourced from PubChem (CID 7416188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).