2-[[4-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid

C38H28O11 — CID 20733270

IUPAC2-[[4-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid
SMILESC#COc1ccc(C(=O)Oc2ccc(-c3ccc(OOCc4ccc(OCCOc5ccccc5)cc4C(=O)O)cc3)cc2)c(C(=O)O)c1
InChIInChI=1S/C38H28O11/c1-2-44-31-18-19-33(35(23-31)37(41)42)38(43)48-29-13-8-25(9-14-29)26-10-15-30(16-11-26)49-47-24-27-12-17-32(22-34(27)36(39)40)46-21-20-45-28-6-4-3-5-7-28/h1,3-19,22-23H,20-21,24H2,(H,39,40)(H,41,42)
InChIKeyHJGFQDCTQMVAPJ-UHFFFAOYSA-N
MW660.63 g/mol
LogP6.91
Rot. Bonds15

About 2-[[4-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid

2-[[4-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid (PubChem CID 20733270) has the molecular formula C38H28O11 and a molecular weight of 660.63 g/mol. Its IUPAC name is 2-[[4-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid.

Molecular Properties

Compound Name2-[[4-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid
PubChem CID20733270
Molecular FormulaC38H28O11
Molecular Weight660.63 g/mol
Exact Mass660.16
IUPAC Name2-[[4-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid
SMILESC#COc1ccc(C(=O)Oc2ccc(-c3ccc(OOCc4ccc(OCCOc5ccccc5)cc4C(=O)O)cc3)cc2)c(C(=O)O)c1
InChIInChI=1S/C38H28O11/c1-2-44-31-18-19-33(35(23-31)37(41)42)38(43)48-29-13-8-25(9-14-29)26-10-15-30(16-11-26)49-47-24-27-12-17-32(22-34(27)36(39)40)46-21-20-45-28-6-4-3-5-7-28/h1,3-19,22-23H,20-21,24H2,(H,39,40)(H,41,42)
InChIKeyHJGFQDCTQMVAPJ-UHFFFAOYSA-N
XLogP6.91
TPSA147.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.63
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[[4-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)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-[[4-[2-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]propan-2-yl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid
CID 20733076
2-[2-(2-carboxy-4-ethynoxybenzoyl)oxypropan-2-ylperoxymethyl]-5-(2-phenoxyethoxy)benzoic acid;phenol
CID 158660119
2-[[4-[4-[2-[4-[4-(2-carboxy-5-ethynoxybenzoyl)oxyphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]peroxymethyl]-4-(2-phenoxyethoxy)benzoic acid;phenol
CID 162144670
2-[[4-(2-carboxy-5-ethynoxybenzoyl)oxyphenyl]peroxymethyl]-4-(2-phenoxyethynoxy)benzoic acid;phenol
CID 161281863
2-[[4-[4-[(2-carboxy-4-ethynoxybenzoyl)amino]phenoxy]anilino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid
CID 20733267
2-[[6-[(2-carboxy-4-ethynoxybenzoyl)amino]hexylamino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid
CID 20733404
2-[4-[4-[2-[4-[4-[[2-(hydroperoxymethyl)-4-phenylphenyl]methylperoxy]phenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]carbonyl-5-phenylbenzoic acid
CID 59935848
2-[4-[3-[4-[[2-(hydroperoxymethyl)phenyl]methylperoxy]phenoxy]-2,2-dimethylpropoxy]phenoxy]carbonyl-5-hydroxybenzoic acid
CID 59935767
2-[4-[4-[(2-carboxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid
CID 20733379
2-methyl-5-(2-phenoxyethoxy)benzoic acid
CID 59058014
2-[4-[4-[(2-carboxy-4-hydroxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid
CID 20733337
2-hydroxy-4-(8-phenoxyoctoxy)benzoic acid;zinc
CID 70268719

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid?
The IUPAC name of 2-[[4-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid (CID 20733270) is 2-[[4-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid.
What is the SMILES notation for 2-[[4-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid?
The canonical SMILES for 2-[[4-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid is C#COc1ccc(C(=O)Oc2ccc(-c3ccc(OOCc4ccc(OCCOc5ccccc5)cc4C(=O)O)cc3)cc2)c(C(=O)O)c1.
What is the InChIKey of 2-[[4-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid?
The InChIKey is HJGFQDCTQMVAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28O11/c1-2-44-31-18-19-33(35(23-31)37(41)42)38(43)48-29-13-8-25(9-14-29)26-10-15-30(16-11-26)49-47-24-27-12-17-32(22-34(27)36(39)40)46-21-20-45-28-6-4-3-5-7-28/h1,3-19,22-23H,20-21,24H2,(H,39,40)(H,41,42).
What are the key properties of 2-[[4-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid?
2-[[4-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid has a molecular weight of 660.63 g/mol, XLogP of 6.91, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid is sourced from PubChem (CID 20733270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).