2-[[4-[4-[2-[4-[4-(2-carboxy-5-ethynoxybenzoyl)oxyphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]peroxymethyl]-4-(2-phenoxyethoxy)benzoic acid;phenol

C59H48O14 — CID 162144670

IUPAC2-[[4-[4-[2-[4-[4-(2-carboxy-5-ethynoxybenzoyl)oxyphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]peroxymethyl]-4-(2-phenoxyethoxy)benzoic acid;phenol
SMILESC#COc1ccc(C(=O)O)c(C(=O)Oc2ccc(Oc3ccc(C(C)(C)c4ccc(Oc5ccc(OOCc6cc(OCCOc7ccccc7)ccc6C(=O)O)cc5)cc4)cc3)cc2)c1.Oc1ccccc1
InChIInChI=1S/C53H42O13.C6H6O/c1-4-59-46-27-29-48(51(56)57)49(33-46)52(58)65-43-20-18-41(19-21-43)63-39-14-10-36(11-15-39)53(2,3)37-12-16-40(17-13-37)64-42-22-24-44(25-23-42)66-62-34-35-32-45(26-28-47(35)50(54)55)61-31-30-60-38-8-6-5-7-9-38;7-6-4-2-1-3-5-6/h1,5-29,32-33H,30-31,34H2,2-3H3,(H,54,55)(H,56,57);1-5,7H
InChIKeyZKJWOAYBHRLVBT-UHFFFAOYSA-N
MW981.02 g/mol
LogP12.54
Rot. Bonds20

About 2-[[4-[4-[2-[4-[4-(2-carboxy-5-ethynoxybenzoyl)oxyphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]peroxymethyl]-4-(2-phenoxyethoxy)benzoic acid;phenol

2-[[4-[4-[2-[4-[4-(2-carboxy-5-ethynoxybenzoyl)oxyphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]peroxymethyl]-4-(2-phenoxyethoxy)benzoic acid;phenol (PubChem CID 162144670) has the molecular formula C59H48O14 and a molecular weight of 981.02 g/mol. Its IUPAC name is 2-[[4-[4-[2-[4-[4-(2-carboxy-5-ethynoxybenzoyl)oxyphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]peroxymethyl]-4-(2-phenoxyethoxy)benzoic acid;phenol.

Molecular Properties

Compound Name2-[[4-[4-[2-[4-[4-(2-carboxy-5-ethynoxybenzoyl)oxyphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]peroxymethyl]-4-(2-phenoxyethoxy)benzoic acid;phenol
PubChem CID162144670
Molecular FormulaC59H48O14
Molecular Weight981.02 g/mol
Exact Mass980.30
IUPAC Name2-[[4-[4-[2-[4-[4-(2-carboxy-5-ethynoxybenzoyl)oxyphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]peroxymethyl]-4-(2-phenoxyethoxy)benzoic acid;phenol
SMILESC#COc1ccc(C(=O)O)c(C(=O)Oc2ccc(Oc3ccc(C(C)(C)c4ccc(Oc5ccc(OOCc6cc(OCCOc7ccccc7)ccc6C(=O)O)cc5)cc4)cc3)cc2)c1.Oc1ccccc1
InChIInChI=1S/C53H42O13.C6H6O/c1-4-59-46-27-29-48(51(56)57)49(33-46)52(58)65-43-20-18-41(19-21-43)63-39-14-10-36(11-15-39)53(2,3)37-12-16-40(17-13-37)64-42-22-24-44(25-23-42)66-62-34-35-32-45(26-28-47(35)50(54)55)61-31-30-60-38-8-6-5-7-9-38;7-6-4-2-1-3-5-6/h1,5-29,32-33H,30-31,34H2,2-3H3,(H,54,55)(H,56,57);1-5,7H
InChIKeyZKJWOAYBHRLVBT-UHFFFAOYSA-N
XLogP12.54
TPSA185.74 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.02
LogP ≤ 512.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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-[4-[4-(2-carboxy-5-ethynoxybenzoyl)oxyphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]peroxymethyl]-4-(2-phenoxyethoxy)benzoic acid;phenol with MolForge

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Related Compounds

2-[[4-[2-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]propan-2-yl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid
CID 20733076
2-[[4-(2-carboxy-5-ethynoxybenzoyl)oxyphenyl]peroxymethyl]-4-(2-phenoxyethynoxy)benzoic acid;phenol
CID 161281863
2-[[4-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid
CID 20733270
2-[2-(2-carboxy-4-ethynoxybenzoyl)oxypropan-2-ylperoxymethyl]-5-(2-phenoxyethoxy)benzoic acid;phenol
CID 158660119
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-[4-[(2-carboxy-4-ethynoxybenzoyl)amino]phenoxy]anilino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid
CID 20733267
2-[4-[4-[(2-carboxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid
CID 20733379
2-[4-[3-[4-[[2-(hydroperoxymethyl)phenyl]methylperoxy]phenoxy]-2,2-dimethylpropoxy]phenoxy]carbonyl-5-hydroxybenzoic acid
CID 59935767
4-[4-[2-[3-[2-[4-(3,4-dicarboxyphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phthalic acid
CID 67722518
2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-hydroxybenzoic acid;4-(hydroperoxymethyl)-3-[(4-methoxyphenyl)peroxymethyl]phenol
CID 161173588
2-[[6-[(2-carboxy-4-ethynoxybenzoyl)amino]hexylamino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid
CID 20733404
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-hydroxybenzoate
CID 54208254

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[2-[4-[4-(2-carboxy-5-ethynoxybenzoyl)oxyphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]peroxymethyl]-4-(2-phenoxyethoxy)benzoic acid;phenol?
The IUPAC name of 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) is 2-[[4-[4-[2-[4-[4-(2-carboxy-5-ethynoxybenzoyl)oxyphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]peroxymethyl]-4-(2-phenoxyethoxy)benzoic acid;phenol.
What is the SMILES notation for 2-[[4-[4-[2-[4-[4-(2-carboxy-5-ethynoxybenzoyl)oxyphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]peroxymethyl]-4-(2-phenoxyethoxy)benzoic acid;phenol?
The canonical SMILES for 2-[[4-[4-[2-[4-[4-(2-carboxy-5-ethynoxybenzoyl)oxyphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]peroxymethyl]-4-(2-phenoxyethoxy)benzoic acid;phenol is C#COc1ccc(C(=O)O)c(C(=O)Oc2ccc(Oc3ccc(C(C)(C)c4ccc(Oc5ccc(OOCc6cc(OCCOc7ccccc7)ccc6C(=O)O)cc5)cc4)cc3)cc2)c1.Oc1ccccc1.
What is the InChIKey of 2-[[4-[4-[2-[4-[4-(2-carboxy-5-ethynoxybenzoyl)oxyphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]peroxymethyl]-4-(2-phenoxyethoxy)benzoic acid;phenol?
The InChIKey is ZKJWOAYBHRLVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H42O13.C6H6O/c1-4-59-46-27-29-48(51(56)57)49(33-46)52(58)65-43-20-18-41(19-21-43)63-39-14-10-36(11-15-39)53(2,3)37-12-16-40(17-13-37)64-42-22-24-44(25-23-42)66-62-34-35-32-45(26-28-47(35)50(54)55)61-31-30-60-38-8-6-5-7-9-38;7-6-4-2-1-3-5-6/h1,5-29,32-33H,30-31,34H2,2-3H3,(H,54,55)(H,56,57);1-5,7H.
What are the key properties of 2-[[4-[4-[2-[4-[4-(2-carboxy-5-ethynoxybenzoyl)oxyphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]peroxymethyl]-4-(2-phenoxyethoxy)benzoic acid;phenol?
2-[[4-[4-[2-[4-[4-(2-carboxy-5-ethynoxybenzoyl)oxyphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]peroxymethyl]-4-(2-phenoxyethoxy)benzoic acid;phenol has a molecular weight of 981.02 g/mol, XLogP of 12.54, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[2-[4-[4-(2-carboxy-5-ethynoxybenzoyl)oxyphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]peroxymethyl]-4-(2-phenoxyethoxy)benzoic acid;phenol is sourced from PubChem (CID 162144670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).