2-[2-(2-carboxy-4-ethynoxybenzoyl)oxypropan-2-ylperoxymethyl]-5-(2-phenoxyethoxy)benzoic acid;phenol

C35H32O12 — CID 158660119

IUPAC2-[2-(2-carboxy-4-ethynoxybenzoyl)oxypropan-2-ylperoxymethyl]-5-(2-phenoxyethoxy)benzoic acid;phenol
SMILESC#COc1ccc(C(=O)OC(C)(C)OOCc2ccc(OCCOc3ccccc3)cc2C(=O)O)c(C(=O)O)c1.Oc1ccccc1
InChIInChI=1S/C29H26O11.C6H6O/c1-4-35-21-12-13-23(25(17-21)27(32)33)28(34)39-29(2,3)40-38-18-19-10-11-22(16-24(19)26(30)31)37-15-14-36-20-8-6-5-7-9-20;7-6-4-2-1-3-5-6/h1,5-13,16-17H,14-15,18H2,2-3H3,(H,30,31)(H,32,33);1-5,7H
InChIKeyICQMSCKBWFNYHM-UHFFFAOYSA-N
MW644.63 g/mol
LogP5.94
Rot. Bonds14

About 2-[2-(2-carboxy-4-ethynoxybenzoyl)oxypropan-2-ylperoxymethyl]-5-(2-phenoxyethoxy)benzoic acid;phenol

2-[2-(2-carboxy-4-ethynoxybenzoyl)oxypropan-2-ylperoxymethyl]-5-(2-phenoxyethoxy)benzoic acid;phenol (PubChem CID 158660119) has the molecular formula C35H32O12 and a molecular weight of 644.63 g/mol. Its IUPAC name is 2-[2-(2-carboxy-4-ethynoxybenzoyl)oxypropan-2-ylperoxymethyl]-5-(2-phenoxyethoxy)benzoic acid;phenol.

Molecular Properties

Compound Name2-[2-(2-carboxy-4-ethynoxybenzoyl)oxypropan-2-ylperoxymethyl]-5-(2-phenoxyethoxy)benzoic acid;phenol
PubChem CID158660119
Molecular FormulaC35H32O12
Molecular Weight644.63 g/mol
Exact Mass644.19
IUPAC Name2-[2-(2-carboxy-4-ethynoxybenzoyl)oxypropan-2-ylperoxymethyl]-5-(2-phenoxyethoxy)benzoic acid;phenol
SMILESC#COc1ccc(C(=O)OC(C)(C)OOCc2ccc(OCCOc3ccccc3)cc2C(=O)O)c(C(=O)O)c1.Oc1ccccc1
InChIInChI=1S/C29H26O11.C6H6O/c1-4-35-21-12-13-23(25(17-21)27(32)33)28(34)39-29(2,3)40-38-18-19-10-11-22(16-24(19)26(30)31)37-15-14-36-20-8-6-5-7-9-20;7-6-4-2-1-3-5-6/h1,5-13,16-17H,14-15,18H2,2-3H3,(H,30,31)(H,32,33);1-5,7H
InChIKeyICQMSCKBWFNYHM-UHFFFAOYSA-N
XLogP5.94
TPSA167.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.63
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid
CID 20733270
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-[[6-[(2-carboxy-4-ethynoxybenzoyl)amino]hexylamino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid
CID 20733404
2-[[4-[4-[(2-carboxy-4-ethynoxybenzoyl)amino]phenoxy]anilino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid
CID 20733267
2-[[4-(2-carboxy-5-ethynoxybenzoyl)oxyphenyl]peroxymethyl]-4-(2-phenoxyethynoxy)benzoic acid;phenol
CID 161281863
2-methyl-5-(2-phenoxyethoxy)benzoic acid
CID 59058014
2-hydroxy-4-(8-phenoxyoctoxy)benzoic acid;zinc
CID 70268719
3,4-dimethylphenol;4-hydroxyphthalic acid;4-(2-phenoxyethoxy)phthalic acid;propoxybenzene
CID 159585688
3-tert-butyl-2-hydroxybenzoic acid;2-hydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid
CID 161441578
ethane;2-[(3-hydroxyphenoxy)methyl]benzoic acid
CID 91444077
2-hydroxy-4-[2-(4-methylphenoxy)ethoxy]benzoic acid
CID 14177358

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-carboxy-4-ethynoxybenzoyl)oxypropan-2-ylperoxymethyl]-5-(2-phenoxyethoxy)benzoic acid;phenol?
The IUPAC name of 2-[2-(2-carboxy-4-ethynoxybenzoyl)oxypropan-2-ylperoxymethyl]-5-(2-phenoxyethoxy)benzoic acid;phenol (CID 158660119) is 2-[2-(2-carboxy-4-ethynoxybenzoyl)oxypropan-2-ylperoxymethyl]-5-(2-phenoxyethoxy)benzoic acid;phenol.
What is the SMILES notation for 2-[2-(2-carboxy-4-ethynoxybenzoyl)oxypropan-2-ylperoxymethyl]-5-(2-phenoxyethoxy)benzoic acid;phenol?
The canonical SMILES for 2-[2-(2-carboxy-4-ethynoxybenzoyl)oxypropan-2-ylperoxymethyl]-5-(2-phenoxyethoxy)benzoic acid;phenol is C#COc1ccc(C(=O)OC(C)(C)OOCc2ccc(OCCOc3ccccc3)cc2C(=O)O)c(C(=O)O)c1.Oc1ccccc1.
What is the InChIKey of 2-[2-(2-carboxy-4-ethynoxybenzoyl)oxypropan-2-ylperoxymethyl]-5-(2-phenoxyethoxy)benzoic acid;phenol?
The InChIKey is ICQMSCKBWFNYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26O11.C6H6O/c1-4-35-21-12-13-23(25(17-21)27(32)33)28(34)39-29(2,3)40-38-18-19-10-11-22(16-24(19)26(30)31)37-15-14-36-20-8-6-5-7-9-20;7-6-4-2-1-3-5-6/h1,5-13,16-17H,14-15,18H2,2-3H3,(H,30,31)(H,32,33);1-5,7H.
What are the key properties of 2-[2-(2-carboxy-4-ethynoxybenzoyl)oxypropan-2-ylperoxymethyl]-5-(2-phenoxyethoxy)benzoic acid;phenol?
2-[2-(2-carboxy-4-ethynoxybenzoyl)oxypropan-2-ylperoxymethyl]-5-(2-phenoxyethoxy)benzoic acid;phenol has a molecular weight of 644.63 g/mol, XLogP of 5.94, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-carboxy-4-ethynoxybenzoyl)oxypropan-2-ylperoxymethyl]-5-(2-phenoxyethoxy)benzoic acid;phenol is sourced from PubChem (CID 158660119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).