4-[(3,4-dicarboxyphenoxy)methoxymethoxycarbonyl]phthalic acid

C19H14O12 — CID 59700461

IUPAC4-[(3,4-dicarboxyphenoxy)methoxymethoxycarbonyl]phthalic acid
SMILESO=C(OCOCOc1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C19H14O12/c20-15(21)11-3-1-9(5-13(11)17(24)25)19(28)31-8-29-7-30-10-2-4-12(16(22)23)14(6-10)18(26)27/h1-6H,7-8H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27)
InChIKeyYRYVRIJQADUHAO-UHFFFAOYSA-N
MW434.31 g/mol
LogP1.65
Rot. Bonds10

About 4-[(3,4-dicarboxyphenoxy)methoxymethoxycarbonyl]phthalic acid

4-[(3,4-dicarboxyphenoxy)methoxymethoxycarbonyl]phthalic acid (PubChem CID 59700461) has the molecular formula C19H14O12 and a molecular weight of 434.31 g/mol. Its IUPAC name is 4-[(3,4-dicarboxyphenoxy)methoxymethoxycarbonyl]phthalic acid.

Molecular Properties

Compound Name4-[(3,4-dicarboxyphenoxy)methoxymethoxycarbonyl]phthalic acid
PubChem CID59700461
Molecular FormulaC19H14O12
Molecular Weight434.31 g/mol
Exact Mass434.05
IUPAC Name4-[(3,4-dicarboxyphenoxy)methoxymethoxycarbonyl]phthalic acid
SMILESO=C(OCOCOc1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C19H14O12/c20-15(21)11-3-1-9(5-13(11)17(24)25)19(28)31-8-29-7-30-10-2-4-12(16(22)23)14(6-10)18(26)27/h1-6H,7-8H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27)
InChIKeyYRYVRIJQADUHAO-UHFFFAOYSA-N
XLogP1.65
TPSA193.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.31
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(hydroxymethoxy)phthalic acid
CID 59987177
2,4-bis[2-[2-(4-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 86193789
4-[4-[4-(3,4-dicarboxybenzoyl)oxyphenyl]phenoxy]carbonylphthalic acid;ethane
CID 163623583
4-decoxycarbonylphthalic acid
CID 22757980
4-[[4-(4-carboxyphenoxy)phenyl]methoxy]phthalic acid
CID 141018936
ethane;4-methoxycarbonylphthalic acid
CID 143938031
bis(hydroxymethoxymethyl) naphthalene-2,6-dicarboxylate
CID 54120703
methoxymethyl 4-(methoxymethoxy)benzoate
CID 142723008
4-(3,4-dicarboxyphenoxy)benzene-1,3-dicarboxylic acid
CID 122207296
4-(3-oxopropoxy)phthalic acid
CID 57222594
2-methyl-4-(2,2,2-trifluoroethoxymethoxy)benzoic acid
CID 107671114
4-[2-(5-carboxypentanoyloxy)ethoxycarbonyl]phthalic acid
CID 68842970

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dicarboxyphenoxy)methoxymethoxycarbonyl]phthalic acid?
The IUPAC name of 4-[(3,4-dicarboxyphenoxy)methoxymethoxycarbonyl]phthalic acid (CID 59700461) is 4-[(3,4-dicarboxyphenoxy)methoxymethoxycarbonyl]phthalic acid.
What is the SMILES notation for 4-[(3,4-dicarboxyphenoxy)methoxymethoxycarbonyl]phthalic acid?
The canonical SMILES for 4-[(3,4-dicarboxyphenoxy)methoxymethoxycarbonyl]phthalic acid is O=C(OCOCOc1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 4-[(3,4-dicarboxyphenoxy)methoxymethoxycarbonyl]phthalic acid?
The InChIKey is YRYVRIJQADUHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O12/c20-15(21)11-3-1-9(5-13(11)17(24)25)19(28)31-8-29-7-30-10-2-4-12(16(22)23)14(6-10)18(26)27/h1-6H,7-8H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 4-[(3,4-dicarboxyphenoxy)methoxymethoxycarbonyl]phthalic acid?
4-[(3,4-dicarboxyphenoxy)methoxymethoxycarbonyl]phthalic acid has a molecular weight of 434.31 g/mol, XLogP of 1.65, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dicarboxyphenoxy)methoxymethoxycarbonyl]phthalic acid is sourced from PubChem (CID 59700461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).