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

C16H13ClO5 — CID 7484890

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxybenzoate
SMILESO=C(OCc1cc(Cl)cc2c1OCOC2)c1ccccc1O
InChIInChI=1S/C16H13ClO5/c17-12-5-10-7-20-9-22-15(10)11(6-12)8-21-16(19)13-3-1-2-4-14(13)18/h1-6,18H,7-9H2
InChIKeyHYSFNKPDLAKQJP-UHFFFAOYSA-N
MW320.73 g/mol
LogP3.27
Rot. Bonds3

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

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxybenzoate (PubChem CID 7484890) has the molecular formula C16H13ClO5 and a molecular weight of 320.73 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxybenzoate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxybenzoate
PubChem CID7484890
Molecular FormulaC16H13ClO5
Molecular Weight320.73 g/mol
Exact Mass320.05
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxybenzoate
SMILESO=C(OCc1cc(Cl)cc2c1OCOC2)c1ccccc1O
InChIInChI=1S/C16H13ClO5/c17-12-5-10-7-20-9-22-15(10)11(6-12)8-21-16(19)13-3-1-2-4-14(13)18/h1-6,18H,7-9H2
InChIKeyHYSFNKPDLAKQJP-UHFFFAOYSA-N
XLogP3.27
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.73
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluorobenzoate
CID 7508664
(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-hydroxy-3-methylbenzoate
CID 7416188
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-benzoylbenzoate
CID 7203869
(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-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 3,4-dimethylbenzoate
CID 7794134
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-methylthiophene-2-carboxylate
CID 7505232
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]benzoic acid
CID 45394172
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,6-dichloropyridine-2-carboxylate
CID 55308827
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-1H-indene-5-carboxylate
CID 9010418

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxybenzoate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxybenzoate (CID 7484890) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxybenzoate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxybenzoate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxybenzoate is O=C(OCc1cc(Cl)cc2c1OCOC2)c1ccccc1O.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxybenzoate?
The InChIKey is HYSFNKPDLAKQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO5/c17-12-5-10-7-20-9-22-15(10)11(6-12)8-21-16(19)13-3-1-2-4-14(13)18/h1-6,18H,7-9H2.
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxybenzoate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxybenzoate has a molecular weight of 320.73 g/mol, XLogP of 3.27, 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-hydroxybenzoate is sourced from PubChem (CID 7484890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).