4-[[2,6-bis(3,4-dicarboxyphenoxy)-4-pyridinyl]oxy]phthalic acid

C29H17NO15 — CID 67343205

IUPAC4-[[2,6-bis(3,4-dicarboxyphenoxy)-4-pyridinyl]oxy]phthalic acid
SMILESO=C(O)c1ccc(Oc2cc(Oc3ccc(C(=O)O)c(C(=O)O)c3)nc(Oc3ccc(C(=O)O)c(C(=O)O)c3)c2)cc1C(=O)O
InChIInChI=1S/C29H17NO15/c31-24(32)16-4-1-12(7-19(16)27(37)38)43-15-10-22(44-13-2-5-17(25(33)34)20(8-13)28(39)40)30-23(11-15)45-14-3-6-18(26(35)36)21(9-14)29(41)42/h1-11H,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKeyUQEXWJWLXANMHD-UHFFFAOYSA-N
MW619.45 g/mol
LogP4.65
Rot. Bonds12

About 4-[[2,6-bis(3,4-dicarboxyphenoxy)-4-pyridinyl]oxy]phthalic acid

4-[[2,6-bis(3,4-dicarboxyphenoxy)-4-pyridinyl]oxy]phthalic acid (PubChem CID 67343205) has the molecular formula C29H17NO15 and a molecular weight of 619.45 g/mol. Its IUPAC name is 4-[[2,6-bis(3,4-dicarboxyphenoxy)-4-pyridinyl]oxy]phthalic acid.

Molecular Properties

Compound Name4-[[2,6-bis(3,4-dicarboxyphenoxy)-4-pyridinyl]oxy]phthalic acid
PubChem CID67343205
Molecular FormulaC29H17NO15
Molecular Weight619.45 g/mol
Exact Mass619.06
IUPAC Name4-[[2,6-bis(3,4-dicarboxyphenoxy)-4-pyridinyl]oxy]phthalic acid
SMILESO=C(O)c1ccc(Oc2cc(Oc3ccc(C(=O)O)c(C(=O)O)c3)nc(Oc3ccc(C(=O)O)c(C(=O)O)c3)c2)cc1C(=O)O
InChIInChI=1S/C29H17NO15/c31-24(32)16-4-1-12(7-19(16)27(37)38)43-15-10-22(44-13-2-5-17(25(33)34)20(8-13)28(39)40)30-23(11-15)45-14-3-6-18(26(35)36)21(9-14)29(41)42/h1-11H,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKeyUQEXWJWLXANMHD-UHFFFAOYSA-N
XLogP4.65
TPSA264.38 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.45
LogP ≤ 54.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 4-[[2,6-bis(3,4-dicarboxyphenoxy)-4-pyridinyl]oxy]phthalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[4-(3,4-dicarboxyphenoxy)phenyl]sulfinylphenoxy]phthalic acid
CID 67379167
4-[3-[3-(3,4-dicarboxyphenoxy)phenyl]sulfanylphenoxy]phthalic acid
CID 18419929
4-(4-carboxy-3-trimethylsilylphenoxy)-2-trimethylsilylbenzoic acid
CID 19914120
4-[3-[3-[3-(3,4-dicarboxyphenoxy)phenyl]propyl]phenoxy]phthalic acid
CID 70467908
4-[3-(2-phenylethynyl)phenoxy]phthalic acid
CID 18624391
4-naphthalen-1-yloxyphthalic acid
CID 174697498
4-(3-carboxy-4-prop-2-enoxycarbonylphenoxy)phthalic acid
CID 67815012
4-(3,4-dicarboxyphenoxy)benzene-1,3-dicarboxylic acid
CID 122207296
4-[4-[1-[4-(3,4-dicarboxyphenoxy)phenyl]butyl]phenoxy]phthalic acid
CID 175284259
4-(hydroxymethoxy)phthalic acid
CID 59987177
4-boronooxyphthalic acid
CID 142763487
2-methoxycarbonyl-4-phenoxybenzoic acid
CID 142601044

Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-bis(3,4-dicarboxyphenoxy)-4-pyridinyl]oxy]phthalic acid?
The IUPAC name of 4-[[2,6-bis(3,4-dicarboxyphenoxy)-4-pyridinyl]oxy]phthalic acid (CID 67343205) is 4-[[2,6-bis(3,4-dicarboxyphenoxy)-4-pyridinyl]oxy]phthalic acid.
What is the SMILES notation for 4-[[2,6-bis(3,4-dicarboxyphenoxy)-4-pyridinyl]oxy]phthalic acid?
The canonical SMILES for 4-[[2,6-bis(3,4-dicarboxyphenoxy)-4-pyridinyl]oxy]phthalic acid is O=C(O)c1ccc(Oc2cc(Oc3ccc(C(=O)O)c(C(=O)O)c3)nc(Oc3ccc(C(=O)O)c(C(=O)O)c3)c2)cc1C(=O)O.
What is the InChIKey of 4-[[2,6-bis(3,4-dicarboxyphenoxy)-4-pyridinyl]oxy]phthalic acid?
The InChIKey is UQEXWJWLXANMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17NO15/c31-24(32)16-4-1-12(7-19(16)27(37)38)43-15-10-22(44-13-2-5-17(25(33)34)20(8-13)28(39)40)30-23(11-15)45-14-3-6-18(26(35)36)21(9-14)29(41)42/h1-11H,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42).
What are the key properties of 4-[[2,6-bis(3,4-dicarboxyphenoxy)-4-pyridinyl]oxy]phthalic acid?
4-[[2,6-bis(3,4-dicarboxyphenoxy)-4-pyridinyl]oxy]phthalic acid has a molecular weight of 619.45 g/mol, XLogP of 4.65, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-bis(3,4-dicarboxyphenoxy)-4-pyridinyl]oxy]phthalic acid is sourced from PubChem (CID 67343205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).