5-benzyl-2-[4-[2-[4-[4-benzyl-2-(hydroperoxymethyl)phenoxy]phenyl]propan-2-yl]phenoxy]carbonylbenzoic acid;formaldehyde

C45H40O8 — CID 91511987

IUPAC5-benzyl-2-[4-[2-[4-[4-benzyl-2-(hydroperoxymethyl)phenoxy]phenyl]propan-2-yl]phenoxy]carbonylbenzoic acid;formaldehyde
SMILESC=O.CC(C)(c1ccc(OC(=O)c2ccc(Cc3ccccc3)cc2C(=O)O)cc1)c1ccc(Oc2ccc(Cc3ccccc3)cc2COO)cc1
InChIInChI=1S/C44H38O7.CH2O/c1-44(2,35-15-19-37(20-16-35)50-41-24-14-32(27-34(41)29-49-48)25-30-9-5-3-6-10-30)36-17-21-38(22-18-36)51-43(47)39-23-13-33(28-40(39)42(45)46)26-31-11-7-4-8-12-31;1-2/h3-24,27-28,48H,25-26,29H2,1-2H3,(H,45,46);1H2
InChIKeyGMTZKAZRRQYFCI-UHFFFAOYSA-N
MW708.81 g/mol
LogP9.71
Rot. Bonds13

About 5-benzyl-2-[4-[2-[4-[4-benzyl-2-(hydroperoxymethyl)phenoxy]phenyl]propan-2-yl]phenoxy]carbonylbenzoic acid;formaldehyde

5-benzyl-2-[4-[2-[4-[4-benzyl-2-(hydroperoxymethyl)phenoxy]phenyl]propan-2-yl]phenoxy]carbonylbenzoic acid;formaldehyde (PubChem CID 91511987) has the molecular formula C45H40O8 and a molecular weight of 708.81 g/mol. Its IUPAC name is 5-benzyl-2-[4-[2-[4-[4-benzyl-2-(hydroperoxymethyl)phenoxy]phenyl]propan-2-yl]phenoxy]carbonylbenzoic acid;formaldehyde.

Molecular Properties

Compound Name5-benzyl-2-[4-[2-[4-[4-benzyl-2-(hydroperoxymethyl)phenoxy]phenyl]propan-2-yl]phenoxy]carbonylbenzoic acid;formaldehyde
PubChem CID91511987
Molecular FormulaC45H40O8
Molecular Weight708.81 g/mol
Exact Mass708.27
IUPAC Name5-benzyl-2-[4-[2-[4-[4-benzyl-2-(hydroperoxymethyl)phenoxy]phenyl]propan-2-yl]phenoxy]carbonylbenzoic acid;formaldehyde
SMILESC=O.CC(C)(c1ccc(OC(=O)c2ccc(Cc3ccccc3)cc2C(=O)O)cc1)c1ccc(Oc2ccc(Cc3ccccc3)cc2COO)cc1
InChIInChI=1S/C44H38O7.CH2O/c1-44(2,35-15-19-37(20-16-35)50-41-24-14-32(27-34(41)29-49-48)25-30-9-5-3-6-10-30)36-17-21-38(22-18-36)51-43(47)39-23-13-33(28-40(39)42(45)46)26-31-11-7-4-8-12-31;1-2/h3-24,27-28,48H,25-26,29H2,1-2H3,(H,45,46);1H2
InChIKeyGMTZKAZRRQYFCI-UHFFFAOYSA-N
XLogP9.71
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.81
LogP ≤ 59.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze 5-benzyl-2-[4-[2-[4-[4-benzyl-2-(hydroperoxymethyl)phenoxy]phenyl]propan-2-yl]phenoxy]carbonylbenzoic acid;formaldehyde 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

formaldehyde;2-[4-[2-[4-[2-(hydroperoxymethyl)-4-phenylphenoxy]phenyl]propan-2-yl]phenoxy]carbonyl-5-phenylbenzoic acid
CID 161421951
5-benzyl-2-[3-[3-[4-benzyl-2-(hydroperoxymethyl)phenoxy]phenyl]sulfonylphenoxy]carbonylbenzoic acid
CID 59936039
formaldehyde;2-[4-[4-[2-(hydroperoxymethyl)-4-hydroxyphenoxy]phenyl]phenoxy]carbonyl-5-hydroxybenzoic acid
CID 159684271
2-[4-[4-[2-(hydroperoxymethyl)-4-hydroxyphenoxy]phenyl]phenoxy]carbonyl-5-hydroxybenzoic acid
CID 59935786
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-(hydroperoxymethyl)-4-phenylphenoxy]phenoxy]sulfinylphenoxy]carbonyl-5-phenylbenzoic acid
CID 59936047
4-benzyl-2-[4-[4-[[5-benzyl-2-(hydroperoxymethyl)phenyl]methylperoxy]-3-chlorophenyl]-2-chlorophenoxy]carbonylbenzoic acid
CID 59935705
2-[4-[3-[4-[[2-(hydroperoxymethyl)phenyl]methylperoxy]phenoxy]-2,2-dimethylpropoxy]phenoxy]carbonyl-5-hydroxybenzoic acid
CID 59935767
[4-[2-[4-[2-formyl-4-(2-phenylpropan-2-yl)phenoxy]phenyl]propan-2-yl]phenyl] acetate
CID 59017577
2-[[4-[2-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]propan-2-yl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid
CID 20733076
2-(4-phenylmethoxycarbonylphenoxy)carbonyl-5-undecylbenzoic acid
CID 19824462
[4-(2-phenylpropan-2-yl)phenyl] 2-hydroxy-5-(2-phenylpropan-2-yl)benzoate
CID 23468248

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[4-[2-[4-[4-benzyl-2-(hydroperoxymethyl)phenoxy]phenyl]propan-2-yl]phenoxy]carbonylbenzoic acid;formaldehyde?
The IUPAC name of 5-benzyl-2-[4-[2-[4-[4-benzyl-2-(hydroperoxymethyl)phenoxy]phenyl]propan-2-yl]phenoxy]carbonylbenzoic acid;formaldehyde (CID 91511987) is 5-benzyl-2-[4-[2-[4-[4-benzyl-2-(hydroperoxymethyl)phenoxy]phenyl]propan-2-yl]phenoxy]carbonylbenzoic acid;formaldehyde.
What is the SMILES notation for 5-benzyl-2-[4-[2-[4-[4-benzyl-2-(hydroperoxymethyl)phenoxy]phenyl]propan-2-yl]phenoxy]carbonylbenzoic acid;formaldehyde?
The canonical SMILES for 5-benzyl-2-[4-[2-[4-[4-benzyl-2-(hydroperoxymethyl)phenoxy]phenyl]propan-2-yl]phenoxy]carbonylbenzoic acid;formaldehyde is C=O.CC(C)(c1ccc(OC(=O)c2ccc(Cc3ccccc3)cc2C(=O)O)cc1)c1ccc(Oc2ccc(Cc3ccccc3)cc2COO)cc1.
What is the InChIKey of 5-benzyl-2-[4-[2-[4-[4-benzyl-2-(hydroperoxymethyl)phenoxy]phenyl]propan-2-yl]phenoxy]carbonylbenzoic acid;formaldehyde?
The InChIKey is GMTZKAZRRQYFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38O7.CH2O/c1-44(2,35-15-19-37(20-16-35)50-41-24-14-32(27-34(41)29-49-48)25-30-9-5-3-6-10-30)36-17-21-38(22-18-36)51-43(47)39-23-13-33(28-40(39)42(45)46)26-31-11-7-4-8-12-31;1-2/h3-24,27-28,48H,25-26,29H2,1-2H3,(H,45,46);1H2.
What are the key properties of 5-benzyl-2-[4-[2-[4-[4-benzyl-2-(hydroperoxymethyl)phenoxy]phenyl]propan-2-yl]phenoxy]carbonylbenzoic acid;formaldehyde?
5-benzyl-2-[4-[2-[4-[4-benzyl-2-(hydroperoxymethyl)phenoxy]phenyl]propan-2-yl]phenoxy]carbonylbenzoic acid;formaldehyde has a molecular weight of 708.81 g/mol, XLogP of 9.71, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[4-[2-[4-[4-benzyl-2-(hydroperoxymethyl)phenoxy]phenyl]propan-2-yl]phenoxy]carbonylbenzoic acid;formaldehyde is sourced from PubChem (CID 91511987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).