2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]benzoic acid

C16H13ClO5 — CID 45394172

IUPAC2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C16H13ClO5/c17-12-5-10-7-20-9-22-15(10)11(6-12)8-21-14-4-2-1-3-13(14)16(18)19/h1-6H,7-9H2,(H,18,19)
InChIKeyJYNHAIDKHJCPKM-UHFFFAOYSA-N
MW320.73 g/mol
LogP3.48
Rot. Bonds4

About 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]benzoic acid

2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]benzoic acid (PubChem CID 45394172) has the molecular formula C16H13ClO5 and a molecular weight of 320.73 g/mol. Its IUPAC name is 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]benzoic acid
PubChem CID45394172
Molecular FormulaC16H13ClO5
Molecular Weight320.73 g/mol
Exact Mass320.05
IUPAC Name2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C16H13ClO5/c17-12-5-10-7-20-9-22-15(10)11(6-12)8-21-14-4-2-1-3-13(14)16(18)19/h1-6H,7-9H2,(H,18,19)
InChIKeyJYNHAIDKHJCPKM-UHFFFAOYSA-N
XLogP3.48
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.73
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-[(2-ethoxybenzoyl)amino]acetate
CID 7807784
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluorobenzoate
CID 7508664
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-fluorophenoxy)acetate
CID 7842229
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxy-3-methylbenzoate
CID 7416188
(E)-3-[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-5-nitrophenyl]prop-2-enoic acid
CID 170872237
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(tetrazol-1-yl)benzoate
CID 41238451
4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-3-ethoxybenzaldehyde
CID 7611233
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55315603
(6-chloro-4H-1,3-benzodioxin-8-yl)methanol
CID 16770161
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate
CID 8842595
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-benzamido-3-phenylpropanoate
CID 42970741

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]benzoic acid?
The IUPAC name of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]benzoic acid (CID 45394172) is 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]benzoic acid.
What is the SMILES notation for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]benzoic acid?
The canonical SMILES for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]benzoic acid is O=C(O)c1ccccc1OCc1cc(Cl)cc2c1OCOC2.
What is the InChIKey of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]benzoic acid?
The InChIKey is JYNHAIDKHJCPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO5/c17-12-5-10-7-20-9-22-15(10)11(6-12)8-21-14-4-2-1-3-13(14)16(18)19/h1-6H,7-9H2,(H,18,19).
What are the key properties of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]benzoic acid?
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]benzoic acid has a molecular weight of 320.73 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]benzoic acid is sourced from PubChem (CID 45394172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).