2-[2,3-bis(2-carboxyphenoxy)phenoxy]benzoic acid

C27H18O9 — CID 68804426

IUPAC2-[2,3-bis(2-carboxyphenoxy)phenoxy]benzoic acid
SMILESO=C(O)c1ccccc1Oc1cccc(Oc2ccccc2C(=O)O)c1Oc1ccccc1C(=O)O
InChIInChI=1S/C27H18O9/c28-25(29)16-8-1-4-11-19(16)34-22-14-7-15-23(35-20-12-5-2-9-17(20)26(30)31)24(22)36-21-13-6-3-10-18(21)27(32)33/h1-15H,(H,28,29)(H,30,31)(H,32,33)
InChIKeySTACAYWJDLXTKU-UHFFFAOYSA-N
MW486.43 g/mol
LogP6.16
Rot. Bonds9

About 2-[2,3-bis(2-carboxyphenoxy)phenoxy]benzoic acid

2-[2,3-bis(2-carboxyphenoxy)phenoxy]benzoic acid (PubChem CID 68804426) has the molecular formula C27H18O9 and a molecular weight of 486.43 g/mol. Its IUPAC name is 2-[2,3-bis(2-carboxyphenoxy)phenoxy]benzoic acid.

Molecular Properties

Compound Name2-[2,3-bis(2-carboxyphenoxy)phenoxy]benzoic acid
PubChem CID68804426
Molecular FormulaC27H18O9
Molecular Weight486.43 g/mol
Exact Mass486.10
IUPAC Name2-[2,3-bis(2-carboxyphenoxy)phenoxy]benzoic acid
SMILESO=C(O)c1ccccc1Oc1cccc(Oc2ccccc2C(=O)O)c1Oc1ccccc1C(=O)O
InChIInChI=1S/C27H18O9/c28-25(29)16-8-1-4-11-19(16)34-22-14-7-15-23(35-20-12-5-2-9-17(20)26(30)31)24(22)36-21-13-6-3-10-18(21)27(32)33/h1-15H,(H,28,29)(H,30,31)(H,32,33)
InChIKeySTACAYWJDLXTKU-UHFFFAOYSA-N
XLogP6.16
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.43
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2,3-bis(2-carboxyphenoxy)phenoxy]benzoic 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

2-(2-carboxyphenoxy)benzoic acid;ethene
CID 67642848
2-(2-methoxycarbonylphenoxy)benzoic acid
CID 166513979
2-[2-(hydroxymethyl)phenoxy]benzoic acid
CID 63653260
3-(3-carboxy-2-phenylphenoxy)-2-phenylbenzoic acid
CID 142659865
2-(2-methyl-6-nitrophenoxy)benzoic acid
CID 115554008
benzoic acid;2-phenoxybenzoic acid
CID 160712085
2-(2-nitrophenoxy)benzoic acid
CID 19922477
2-(1-tritylindazol-4-yl)oxybenzoic acid
CID 67226752
2-phenoxybenzoic acid;propan-2-ol
CID 159883753
2-[2,3-bis(2-hydroxyphenoxy)phenoxy]phenol
CID 139940614
2-(2-methylquinolin-4-yl)oxybenzoic acid
CID 61395430
5-amino-2-naphthalen-1-yloxybenzoic acid
CID 60987249

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis(2-carboxyphenoxy)phenoxy]benzoic acid?
The IUPAC name of 2-[2,3-bis(2-carboxyphenoxy)phenoxy]benzoic acid (CID 68804426) is 2-[2,3-bis(2-carboxyphenoxy)phenoxy]benzoic acid.
What is the SMILES notation for 2-[2,3-bis(2-carboxyphenoxy)phenoxy]benzoic acid?
The canonical SMILES for 2-[2,3-bis(2-carboxyphenoxy)phenoxy]benzoic acid is O=C(O)c1ccccc1Oc1cccc(Oc2ccccc2C(=O)O)c1Oc1ccccc1C(=O)O.
What is the InChIKey of 2-[2,3-bis(2-carboxyphenoxy)phenoxy]benzoic acid?
The InChIKey is STACAYWJDLXTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18O9/c28-25(29)16-8-1-4-11-19(16)34-22-14-7-15-23(35-20-12-5-2-9-17(20)26(30)31)24(22)36-21-13-6-3-10-18(21)27(32)33/h1-15H,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 2-[2,3-bis(2-carboxyphenoxy)phenoxy]benzoic acid?
2-[2,3-bis(2-carboxyphenoxy)phenoxy]benzoic acid has a molecular weight of 486.43 g/mol, XLogP of 6.16, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis(2-carboxyphenoxy)phenoxy]benzoic acid is sourced from PubChem (CID 68804426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).