4-(3,4-dicarboxyphenoxy)benzene-1,3-dicarboxylic acid

C16H10O9 — CID 122207296

IUPAC4-(3,4-dicarboxyphenoxy)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c(C(=O)O)c1
InChIInChI=1S/C16H10O9/c17-13(18)7-1-4-12(11(5-7)16(23)24)25-8-2-3-9(14(19)20)10(6-8)15(21)22/h1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyAUBPDCNOKXDUSD-UHFFFAOYSA-N
MW346.25 g/mol
LogP2.27
Rot. Bonds6

About 4-(3,4-dicarboxyphenoxy)benzene-1,3-dicarboxylic acid

4-(3,4-dicarboxyphenoxy)benzene-1,3-dicarboxylic acid (PubChem CID 122207296) has the molecular formula C16H10O9 and a molecular weight of 346.25 g/mol. Its IUPAC name is 4-(3,4-dicarboxyphenoxy)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-(3,4-dicarboxyphenoxy)benzene-1,3-dicarboxylic acid
PubChem CID122207296
Molecular FormulaC16H10O9
Molecular Weight346.25 g/mol
Exact Mass346.03
IUPAC Name4-(3,4-dicarboxyphenoxy)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c(C(=O)O)c1
InChIInChI=1S/C16H10O9/c17-13(18)7-1-4-12(11(5-7)16(23)24)25-8-2-3-9(14(19)20)10(6-8)15(21)22/h1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyAUBPDCNOKXDUSD-UHFFFAOYSA-N
XLogP2.27
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
5-(4-carboxyphenoxy)-2-methoxybenzoic acid
CID 162997010
benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)
CID 19102454
4-[4-[5-(2,4-dicarboxyphenoxy)-1,3,3-trimethyl-2H-inden-1-yl]phenoxy]benzene-1,3-dicarboxylic acid
CID 142730108
4-[2-[(4-bromobenzoyl)amino]phenoxy]phthalic acid
CID 18506122
5-amino-2-[4-(4-amino-2-carboxyphenoxy)phenoxy]benzoic acid
CID 139816343
4-(4-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid
CID 70551484
2-(4-ethoxyphenoxy)terephthalic acid
CID 19865560
4-naphthalen-1-yloxyphthalic acid
CID 174697498
4-(2-carboxybenzoyl)benzene-1,3-dicarboxylic acid
CID 143439046
3-amino-4-(4-carboxyphenoxy)benzoic acid
CID 54426236
4-[[2,6-bis(3,4-dicarboxyphenoxy)-4-pyridinyl]oxy]phthalic acid
CID 67343205

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dicarboxyphenoxy)benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-(3,4-dicarboxyphenoxy)benzene-1,3-dicarboxylic acid (CID 122207296) is 4-(3,4-dicarboxyphenoxy)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-(3,4-dicarboxyphenoxy)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-(3,4-dicarboxyphenoxy)benzene-1,3-dicarboxylic acid is O=C(O)c1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c(C(=O)O)c1.
What is the InChIKey of 4-(3,4-dicarboxyphenoxy)benzene-1,3-dicarboxylic acid?
The InChIKey is AUBPDCNOKXDUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O9/c17-13(18)7-1-4-12(11(5-7)16(23)24)25-8-2-3-9(14(19)20)10(6-8)15(21)22/h1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 4-(3,4-dicarboxyphenoxy)benzene-1,3-dicarboxylic acid?
4-(3,4-dicarboxyphenoxy)benzene-1,3-dicarboxylic acid has a molecular weight of 346.25 g/mol, XLogP of 2.27, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dicarboxyphenoxy)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 122207296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).