3-[2-[2-[2-(2,3-dicarboxyphenoxy)phenyl]ethynyl]phenoxy]phthalic acid

C30H18O10 — CID 22156364

IUPAC3-[2-[2-[2-(2,3-dicarboxyphenoxy)phenyl]ethynyl]phenoxy]phthalic acid
SMILESO=C(O)c1cccc(Oc2ccccc2C#Cc2ccccc2Oc2cccc(C(=O)O)c2C(=O)O)c1C(=O)O
InChIInChI=1S/C30H18O10/c31-27(32)19-9-5-13-23(25(19)29(35)36)39-21-11-3-1-7-17(21)15-16-18-8-2-4-12-22(18)40-24-14-6-10-20(28(33)34)26(24)30(37)38/h1-14H,(H,31,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeyXQZBRPJNUHNLRV-UHFFFAOYSA-N
MW538.46 g/mol
LogP5.46
Rot. Bonds8

About 3-[2-[2-[2-(2,3-dicarboxyphenoxy)phenyl]ethynyl]phenoxy]phthalic acid

3-[2-[2-[2-(2,3-dicarboxyphenoxy)phenyl]ethynyl]phenoxy]phthalic acid (PubChem CID 22156364) has the molecular formula C30H18O10 and a molecular weight of 538.46 g/mol. Its IUPAC name is 3-[2-[2-[2-(2,3-dicarboxyphenoxy)phenyl]ethynyl]phenoxy]phthalic acid.

Molecular Properties

Compound Name3-[2-[2-[2-(2,3-dicarboxyphenoxy)phenyl]ethynyl]phenoxy]phthalic acid
PubChem CID22156364
Molecular FormulaC30H18O10
Molecular Weight538.46 g/mol
Exact Mass538.09
IUPAC Name3-[2-[2-[2-(2,3-dicarboxyphenoxy)phenyl]ethynyl]phenoxy]phthalic acid
SMILESO=C(O)c1cccc(Oc2ccccc2C#Cc2ccccc2Oc2cccc(C(=O)O)c2C(=O)O)c1C(=O)O
InChIInChI=1S/C30H18O10/c31-27(32)19-9-5-13-23(25(19)29(35)36)39-21-11-3-1-7-17(21)15-16-18-8-2-4-12-22(18)40-24-14-6-10-20(28(33)34)26(24)30(37)38/h1-14H,(H,31,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeyXQZBRPJNUHNLRV-UHFFFAOYSA-N
XLogP5.46
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.46
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2,3-dicarboxyphenoxy)methoxy]phthalic acid
CID 166559177
2-(2-carboxy-3-hydroxyphenoxy)-6-hydroxybenzoic acid
CID 18628402
2-(2-carboxyphenoxy)benzoic acid;ethene
CID 67642848
2-(2,3-dicarboxyphenoxy)-2-oxoethane-1,1,1-tricarboxylic acid
CID 174868761
2-[2,3-bis(2-carboxyphenoxy)phenoxy]benzoic acid
CID 68804426
3-(3-carboxy-2-phenylphenoxy)-2-phenylbenzoic acid
CID 142659865
3-[2-[(3-nitrobenzoyl)amino]phenoxy]phthalic acid
CID 18506192
3-[[4-(2,3-dicarboxyphenoxy)-1,3-dioxo-2-benzofuran-5-yl]oxy]phthalic acid
CID 150944657
potassium;benzene-1,2,3-tricarboxylic acid;hydride
CID 174768168
barium(2+);benzene-1,2,3-tricarboxylic acid;hydride
CID 174613618
2-(3-cyano-2-nitrophenoxy)benzoic acid
CID 104720137
2-amino-3-(2-phenylethynyl)benzoic acid
CID 79400751

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-(2,3-dicarboxyphenoxy)phenyl]ethynyl]phenoxy]phthalic acid?
The IUPAC name of 3-[2-[2-[2-(2,3-dicarboxyphenoxy)phenyl]ethynyl]phenoxy]phthalic acid (CID 22156364) is 3-[2-[2-[2-(2,3-dicarboxyphenoxy)phenyl]ethynyl]phenoxy]phthalic acid.
What is the SMILES notation for 3-[2-[2-[2-(2,3-dicarboxyphenoxy)phenyl]ethynyl]phenoxy]phthalic acid?
The canonical SMILES for 3-[2-[2-[2-(2,3-dicarboxyphenoxy)phenyl]ethynyl]phenoxy]phthalic acid is O=C(O)c1cccc(Oc2ccccc2C#Cc2ccccc2Oc2cccc(C(=O)O)c2C(=O)O)c1C(=O)O.
What is the InChIKey of 3-[2-[2-[2-(2,3-dicarboxyphenoxy)phenyl]ethynyl]phenoxy]phthalic acid?
The InChIKey is XQZBRPJNUHNLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18O10/c31-27(32)19-9-5-13-23(25(19)29(35)36)39-21-11-3-1-7-17(21)15-16-18-8-2-4-12-22(18)40-24-14-6-10-20(28(33)34)26(24)30(37)38/h1-14H,(H,31,32)(H,33,34)(H,35,36)(H,37,38).
What are the key properties of 3-[2-[2-[2-(2,3-dicarboxyphenoxy)phenyl]ethynyl]phenoxy]phthalic acid?
3-[2-[2-[2-(2,3-dicarboxyphenoxy)phenyl]ethynyl]phenoxy]phthalic acid has a molecular weight of 538.46 g/mol, XLogP of 5.46, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-(2,3-dicarboxyphenoxy)phenyl]ethynyl]phenoxy]phthalic acid is sourced from PubChem (CID 22156364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).