7-(4-carboxy-2-methoxyphenoxy)-1,3-benzodioxole-5-carboxylic acid

C16H12O8 — CID 630392

IUPAC7-(4-carboxy-2-methoxyphenoxy)-1,3-benzodioxole-5-carboxylic acid
SMILESCOc1cc(C(=O)O)ccc1Oc1cc(C(=O)O)cc2c1OCO2
InChIInChI=1S/C16H12O8/c1-21-11-4-8(15(17)18)2-3-10(11)24-13-6-9(16(19)20)5-12-14(13)23-7-22-12/h2-6H,7H2,1H3,(H,17,18)(H,19,20)
InChIKeyQXFGHMTZZDRUQP-UHFFFAOYSA-N
MW332.26 g/mol
LogP2.61
Rot. Bonds5

About 7-(4-carboxy-2-methoxyphenoxy)-1,3-benzodioxole-5-carboxylic acid

7-(4-carboxy-2-methoxyphenoxy)-1,3-benzodioxole-5-carboxylic acid (PubChem CID 630392) has the molecular formula C16H12O8 and a molecular weight of 332.26 g/mol. Its IUPAC name is 7-(4-carboxy-2-methoxyphenoxy)-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name7-(4-carboxy-2-methoxyphenoxy)-1,3-benzodioxole-5-carboxylic acid
PubChem CID630392
Molecular FormulaC16H12O8
Molecular Weight332.26 g/mol
Exact Mass332.05
IUPAC Name7-(4-carboxy-2-methoxyphenoxy)-1,3-benzodioxole-5-carboxylic acid
SMILESCOc1cc(C(=O)O)ccc1Oc1cc(C(=O)O)cc2c1OCO2
InChIInChI=1S/C16H12O8/c1-21-11-4-8(15(17)18)2-3-10(11)24-13-6-9(16(19)20)5-12-14(13)23-7-22-12/h2-6H,7H2,1H3,(H,17,18)(H,19,20)
InChIKeyQXFGHMTZZDRUQP-UHFFFAOYSA-N
XLogP2.61
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-dimethoxybenzoic acid;methanol
CID 144580050
3-(1,3-benzodioxol-5-yl)-4-methoxybenzoic acid
CID 82039175
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
4-(2-aminophenoxy)-3-methoxybenzoic acid
CID 69280746
2-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-triene-4-carboxylic acid
CID 142642742
3,4-dimethoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6733172
1-[4-[4-(7-methoxy-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 71748747
1,3-benzodioxol-5-yl-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543812
4-(4-fluorophenoxy)-3-methoxybenzoic acid
CID 170440931
5-methoxy-2,2-dimethyl-3H-1,4-benzodioxine-7-carboxylic acid
CID 156872680
1-(7-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
CID 132988633

Frequently Asked Questions

What is the IUPAC name of 7-(4-carboxy-2-methoxyphenoxy)-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 7-(4-carboxy-2-methoxyphenoxy)-1,3-benzodioxole-5-carboxylic acid (CID 630392) is 7-(4-carboxy-2-methoxyphenoxy)-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 7-(4-carboxy-2-methoxyphenoxy)-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 7-(4-carboxy-2-methoxyphenoxy)-1,3-benzodioxole-5-carboxylic acid is COc1cc(C(=O)O)ccc1Oc1cc(C(=O)O)cc2c1OCO2.
What is the InChIKey of 7-(4-carboxy-2-methoxyphenoxy)-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is QXFGHMTZZDRUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O8/c1-21-11-4-8(15(17)18)2-3-10(11)24-13-6-9(16(19)20)5-12-14(13)23-7-22-12/h2-6H,7H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 7-(4-carboxy-2-methoxyphenoxy)-1,3-benzodioxole-5-carboxylic acid?
7-(4-carboxy-2-methoxyphenoxy)-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 332.26 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-carboxy-2-methoxyphenoxy)-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 630392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).