3-[(2,3-dicarboxyphenoxy)methoxy]phthalic acid

C17H12O10 — CID 166559177

IUPAC3-[(2,3-dicarboxyphenoxy)methoxy]phthalic acid
SMILESO=C(O)c1cccc(OCOc2cccc(C(=O)O)c2C(=O)O)c1C(=O)O
InChIInChI=1S/C17H12O10/c18-14(19)8-3-1-5-10(12(8)16(22)23)26-7-27-11-6-2-4-9(15(20)21)13(11)17(24)25/h1-6H,7H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)
InChIKeyFYXBXKYPSZYHCO-UHFFFAOYSA-N
MW376.27 g/mol
LogP1.89
Rot. Bonds8

About 3-[(2,3-dicarboxyphenoxy)methoxy]phthalic acid

3-[(2,3-dicarboxyphenoxy)methoxy]phthalic acid (PubChem CID 166559177) has the molecular formula C17H12O10 and a molecular weight of 376.27 g/mol. Its IUPAC name is 3-[(2,3-dicarboxyphenoxy)methoxy]phthalic acid.

Molecular Properties

Compound Name3-[(2,3-dicarboxyphenoxy)methoxy]phthalic acid
PubChem CID166559177
Molecular FormulaC17H12O10
Molecular Weight376.27 g/mol
Exact Mass376.04
IUPAC Name3-[(2,3-dicarboxyphenoxy)methoxy]phthalic acid
SMILESO=C(O)c1cccc(OCOc2cccc(C(=O)O)c2C(=O)O)c1C(=O)O
InChIInChI=1S/C17H12O10/c18-14(19)8-3-1-5-10(12(8)16(22)23)26-7-27-11-6-2-4-9(15(20)21)13(11)17(24)25/h1-6H,7H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)
InChIKeyFYXBXKYPSZYHCO-UHFFFAOYSA-N
XLogP1.89
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[(3-methylphenyl)methoxy]phthalic acid
CID 66906397
barium(2+);benzene-1,2,3-tricarboxylic acid;hydride
CID 174613618
potassium;benzene-1,2,3-tricarboxylic acid;hydride
CID 174768168
2-(2,3-dicarboxyphenoxy)-2-oxoethane-1,1,1-tricarboxylic acid
CID 174868761
3-[2-[2-[2-(2,3-dicarboxyphenoxy)phenyl]ethynyl]phenoxy]phthalic acid
CID 22156364
2,6-bis(2-hydroxyethoxy)benzoic acid
CID 54256937
3-dodecanoyloxyphthalic acid
CID 139623871
dimethyl 3-[[4-(hydroxymethyl)phenyl]methoxy]benzene-1,2-dicarboxylate;3-[[4-(hydroxymethyl)phenyl]methoxy]phthalic acid
CID 67336513
4-[(3-carboxy-1-benzofuran-4-yl)oxymethoxy]-1-benzofuran-3-carboxylic acid
CID 10981445
3-but-2-enoyloxyphthalic acid
CID 141345984
3-[ethyl(methyl)amino]phthalic acid
CID 152622014
2-chloro-6-(ethoxymethoxy)benzoic acid
CID 114320348

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dicarboxyphenoxy)methoxy]phthalic acid?
The IUPAC name of 3-[(2,3-dicarboxyphenoxy)methoxy]phthalic acid (CID 166559177) is 3-[(2,3-dicarboxyphenoxy)methoxy]phthalic acid.
What is the SMILES notation for 3-[(2,3-dicarboxyphenoxy)methoxy]phthalic acid?
The canonical SMILES for 3-[(2,3-dicarboxyphenoxy)methoxy]phthalic acid is O=C(O)c1cccc(OCOc2cccc(C(=O)O)c2C(=O)O)c1C(=O)O.
What is the InChIKey of 3-[(2,3-dicarboxyphenoxy)methoxy]phthalic acid?
The InChIKey is FYXBXKYPSZYHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O10/c18-14(19)8-3-1-5-10(12(8)16(22)23)26-7-27-11-6-2-4-9(15(20)21)13(11)17(24)25/h1-6H,7H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25).
What are the key properties of 3-[(2,3-dicarboxyphenoxy)methoxy]phthalic acid?
3-[(2,3-dicarboxyphenoxy)methoxy]phthalic acid has a molecular weight of 376.27 g/mol, XLogP of 1.89, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dicarboxyphenoxy)methoxy]phthalic acid is sourced from PubChem (CID 166559177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).