2-[[4-(2-carboxy-5-ethynoxybenzoyl)oxyphenyl]peroxymethyl]-4-(2-phenoxyethynoxy)benzoic acid;phenol

C38H26O12 — CID 161281863

IUPAC2-[[4-(2-carboxy-5-ethynoxybenzoyl)oxyphenyl]peroxymethyl]-4-(2-phenoxyethynoxy)benzoic acid;phenol
SMILESC#COc1ccc(C(=O)O)c(C(=O)Oc2ccc(OOCc3cc(OC#COc4ccccc4)ccc3C(=O)O)cc2)c1.Oc1ccccc1
InChIInChI=1S/C32H20O11.C6H6O/c1-2-38-26-13-15-28(31(35)36)29(19-26)32(37)42-23-8-10-24(11-9-23)43-41-20-21-18-25(12-14-27(21)30(33)34)40-17-16-39-22-6-4-3-5-7-22;7-6-4-2-1-3-5-6/h1,3-15,18-19H,20H2,(H,33,34)(H,35,36);1-5,7H
InChIKeyVFEVDKWWFZVNIG-UHFFFAOYSA-N
MW674.61 g/mol
LogP6.55
Rot. Bonds11

About 2-[[4-(2-carboxy-5-ethynoxybenzoyl)oxyphenyl]peroxymethyl]-4-(2-phenoxyethynoxy)benzoic acid;phenol

2-[[4-(2-carboxy-5-ethynoxybenzoyl)oxyphenyl]peroxymethyl]-4-(2-phenoxyethynoxy)benzoic acid;phenol (PubChem CID 161281863) has the molecular formula C38H26O12 and a molecular weight of 674.61 g/mol. Its IUPAC name is 2-[[4-(2-carboxy-5-ethynoxybenzoyl)oxyphenyl]peroxymethyl]-4-(2-phenoxyethynoxy)benzoic acid;phenol.

Molecular Properties

Compound Name2-[[4-(2-carboxy-5-ethynoxybenzoyl)oxyphenyl]peroxymethyl]-4-(2-phenoxyethynoxy)benzoic acid;phenol
PubChem CID161281863
Molecular FormulaC38H26O12
Molecular Weight674.61 g/mol
Exact Mass674.14
IUPAC Name2-[[4-(2-carboxy-5-ethynoxybenzoyl)oxyphenyl]peroxymethyl]-4-(2-phenoxyethynoxy)benzoic acid;phenol
SMILESC#COc1ccc(C(=O)O)c(C(=O)Oc2ccc(OOCc3cc(OC#COc4ccccc4)ccc3C(=O)O)cc2)c1.Oc1ccccc1
InChIInChI=1S/C32H20O11.C6H6O/c1-2-38-26-13-15-28(31(35)36)29(19-26)32(37)42-23-8-10-24(11-9-23)43-41-20-21-18-25(12-14-27(21)30(33)34)40-17-16-39-22-6-4-3-5-7-22;7-6-4-2-1-3-5-6/h1,3-15,18-19H,20H2,(H,33,34)(H,35,36);1-5,7H
InChIKeyVFEVDKWWFZVNIG-UHFFFAOYSA-N
XLogP6.55
TPSA167.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.61
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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-(2-carboxy-5-ethynoxybenzoyl)oxyphenyl]peroxymethyl]-4-(2-phenoxyethynoxy)benzoic acid;phenol with MolForge

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Related Compounds

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-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid
CID 20733270
2-[[4-[2-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]propan-2-yl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid
CID 20733076
2-[4-[[4-[(2-carboxy-5-hydroxyphenyl)methylperoxy]phenyl]methyl]phenoxy]carbonyl-4-nitrobenzoic acid
CID 20733338
2-[2-(2-carboxy-4-ethynoxybenzoyl)oxypropan-2-ylperoxymethyl]-5-(2-phenoxyethoxy)benzoic acid;phenol
CID 158660119
2-[4-[4-[(2-carboxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid
CID 20733379
2-[4-[4-[(2-carboxy-4-hydroxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid
CID 20733337
2-[4-[3-[4-[[2-(hydroperoxymethyl)phenyl]methylperoxy]phenoxy]-2,2-dimethylpropoxy]phenoxy]carbonyl-5-hydroxybenzoic acid
CID 59935767
diphenyl benzene-1,2-dicarboxylate;phenol
CID 174922398
benzene-1,3-diol;diphenyl benzene-1,2-dicarboxylate
CID 174808310
2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-hydroxybenzoic acid;4-(hydroperoxymethyl)-3-[(4-methoxyphenyl)peroxymethyl]phenol
CID 161173588
2-[4-[4-[[2-(hydroperoxymethyl)-5-methylphenyl]methylperoxy]phenyl]sulfanylphenoxy]carbonyl-4-methylbenzoic acid
CID 59936196

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-carboxy-5-ethynoxybenzoyl)oxyphenyl]peroxymethyl]-4-(2-phenoxyethynoxy)benzoic acid;phenol?
The IUPAC name of 2-[[4-(2-carboxy-5-ethynoxybenzoyl)oxyphenyl]peroxymethyl]-4-(2-phenoxyethynoxy)benzoic acid;phenol (CID 161281863) is 2-[[4-(2-carboxy-5-ethynoxybenzoyl)oxyphenyl]peroxymethyl]-4-(2-phenoxyethynoxy)benzoic acid;phenol.
What is the SMILES notation for 2-[[4-(2-carboxy-5-ethynoxybenzoyl)oxyphenyl]peroxymethyl]-4-(2-phenoxyethynoxy)benzoic acid;phenol?
The canonical SMILES for 2-[[4-(2-carboxy-5-ethynoxybenzoyl)oxyphenyl]peroxymethyl]-4-(2-phenoxyethynoxy)benzoic acid;phenol is C#COc1ccc(C(=O)O)c(C(=O)Oc2ccc(OOCc3cc(OC#COc4ccccc4)ccc3C(=O)O)cc2)c1.Oc1ccccc1.
What is the InChIKey of 2-[[4-(2-carboxy-5-ethynoxybenzoyl)oxyphenyl]peroxymethyl]-4-(2-phenoxyethynoxy)benzoic acid;phenol?
The InChIKey is VFEVDKWWFZVNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20O11.C6H6O/c1-2-38-26-13-15-28(31(35)36)29(19-26)32(37)42-23-8-10-24(11-9-23)43-41-20-21-18-25(12-14-27(21)30(33)34)40-17-16-39-22-6-4-3-5-7-22;7-6-4-2-1-3-5-6/h1,3-15,18-19H,20H2,(H,33,34)(H,35,36);1-5,7H.
What are the key properties of 2-[[4-(2-carboxy-5-ethynoxybenzoyl)oxyphenyl]peroxymethyl]-4-(2-phenoxyethynoxy)benzoic acid;phenol?
2-[[4-(2-carboxy-5-ethynoxybenzoyl)oxyphenyl]peroxymethyl]-4-(2-phenoxyethynoxy)benzoic acid;phenol has a molecular weight of 674.61 g/mol, XLogP of 6.55, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-carboxy-5-ethynoxybenzoyl)oxyphenyl]peroxymethyl]-4-(2-phenoxyethynoxy)benzoic acid;phenol is sourced from PubChem (CID 161281863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).