formaldehyde;2-[4-[2-[4-[2-(hydroperoxymethyl)-4-phenylphenoxy]phenyl]propan-2-yl]phenoxy]carbonyl-5-phenylbenzoic acid

C43H36O8 — CID 161421951

IUPACformaldehyde;2-[4-[2-[4-[2-(hydroperoxymethyl)-4-phenylphenoxy]phenyl]propan-2-yl]phenoxy]carbonyl-5-phenylbenzoic acid
SMILESC=O.CC(C)(c1ccc(OC(=O)c2ccc(-c3ccccc3)cc2C(=O)O)cc1)c1ccc(Oc2ccc(-c3ccccc3)cc2COO)cc1
InChIInChI=1S/C42H34O7.CH2O/c1-42(2,33-15-19-35(20-16-33)48-39-24-14-30(25-32(39)27-47-46)28-9-5-3-6-10-28)34-17-21-36(22-18-34)49-41(45)37-23-13-31(26-38(37)40(43)44)29-11-7-4-8-12-29;1-2/h3-26,46H,27H2,1-2H3,(H,43,44);1H2
InChIKeyVWVRXQMCRDAXFM-UHFFFAOYSA-N
MW680.75 g/mol
LogP9.86
Rot. Bonds11

About formaldehyde;2-[4-[2-[4-[2-(hydroperoxymethyl)-4-phenylphenoxy]phenyl]propan-2-yl]phenoxy]carbonyl-5-phenylbenzoic acid

formaldehyde;2-[4-[2-[4-[2-(hydroperoxymethyl)-4-phenylphenoxy]phenyl]propan-2-yl]phenoxy]carbonyl-5-phenylbenzoic acid (PubChem CID 161421951) has the molecular formula C43H36O8 and a molecular weight of 680.75 g/mol. Its IUPAC name is formaldehyde;2-[4-[2-[4-[2-(hydroperoxymethyl)-4-phenylphenoxy]phenyl]propan-2-yl]phenoxy]carbonyl-5-phenylbenzoic acid.

Molecular Properties

Compound Nameformaldehyde;2-[4-[2-[4-[2-(hydroperoxymethyl)-4-phenylphenoxy]phenyl]propan-2-yl]phenoxy]carbonyl-5-phenylbenzoic acid
PubChem CID161421951
Molecular FormulaC43H36O8
Molecular Weight680.75 g/mol
Exact Mass680.24
IUPAC Nameformaldehyde;2-[4-[2-[4-[2-(hydroperoxymethyl)-4-phenylphenoxy]phenyl]propan-2-yl]phenoxy]carbonyl-5-phenylbenzoic acid
SMILESC=O.CC(C)(c1ccc(OC(=O)c2ccc(-c3ccccc3)cc2C(=O)O)cc1)c1ccc(Oc2ccc(-c3ccccc3)cc2COO)cc1
InChIInChI=1S/C42H34O7.CH2O/c1-42(2,33-15-19-35(20-16-33)48-39-24-14-30(25-32(39)27-47-46)28-9-5-3-6-10-28)34-17-21-36(22-18-34)49-41(45)37-23-13-31(26-38(37)40(43)44)29-11-7-4-8-12-29;1-2/h3-26,46H,27H2,1-2H3,(H,43,44);1H2
InChIKeyVWVRXQMCRDAXFM-UHFFFAOYSA-N
XLogP9.86
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.75
LogP ≤ 59.86
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 formaldehyde;2-[4-[2-[4-[2-(hydroperoxymethyl)-4-phenylphenoxy]phenyl]propan-2-yl]phenoxy]carbonyl-5-phenylbenzoic 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

5-benzyl-2-[4-[2-[4-[4-benzyl-2-(hydroperoxymethyl)phenoxy]phenyl]propan-2-yl]phenoxy]carbonylbenzoic acid;formaldehyde
CID 91511987
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
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
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-hydroxybenzoate
CID 54208254
5-benzyl-2-[3-[3-[4-benzyl-2-(hydroperoxymethyl)phenoxy]phenyl]sulfonylphenoxy]carbonylbenzoic acid
CID 59936039
2-[4-[3-[4-[[2-(hydroperoxymethyl)phenyl]methylperoxy]phenoxy]-2,2-dimethylpropoxy]phenoxy]carbonyl-5-hydroxybenzoic acid
CID 59935767
[4-[2-(4-methylphenyl)propan-2-yl]phenyl] 5-[2-(4-methylphenyl)propan-2-yl]-2-[4-[2-(4-methylphenyl)propan-2-yl]-2-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]carbonylphenoxy]benzoate
CID 23544724
2-phenoxy-4-phenylbenzoic acid
CID 139966972
2-[[4-[2-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]propan-2-yl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid
CID 20733076
[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 formaldehyde;2-[4-[2-[4-[2-(hydroperoxymethyl)-4-phenylphenoxy]phenyl]propan-2-yl]phenoxy]carbonyl-5-phenylbenzoic acid?
The IUPAC name of formaldehyde;2-[4-[2-[4-[2-(hydroperoxymethyl)-4-phenylphenoxy]phenyl]propan-2-yl]phenoxy]carbonyl-5-phenylbenzoic acid (CID 161421951) is formaldehyde;2-[4-[2-[4-[2-(hydroperoxymethyl)-4-phenylphenoxy]phenyl]propan-2-yl]phenoxy]carbonyl-5-phenylbenzoic acid.
What is the SMILES notation for formaldehyde;2-[4-[2-[4-[2-(hydroperoxymethyl)-4-phenylphenoxy]phenyl]propan-2-yl]phenoxy]carbonyl-5-phenylbenzoic acid?
The canonical SMILES for formaldehyde;2-[4-[2-[4-[2-(hydroperoxymethyl)-4-phenylphenoxy]phenyl]propan-2-yl]phenoxy]carbonyl-5-phenylbenzoic acid is C=O.CC(C)(c1ccc(OC(=O)c2ccc(-c3ccccc3)cc2C(=O)O)cc1)c1ccc(Oc2ccc(-c3ccccc3)cc2COO)cc1.
What is the InChIKey of formaldehyde;2-[4-[2-[4-[2-(hydroperoxymethyl)-4-phenylphenoxy]phenyl]propan-2-yl]phenoxy]carbonyl-5-phenylbenzoic acid?
The InChIKey is VWVRXQMCRDAXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34O7.CH2O/c1-42(2,33-15-19-35(20-16-33)48-39-24-14-30(25-32(39)27-47-46)28-9-5-3-6-10-28)34-17-21-36(22-18-34)49-41(45)37-23-13-31(26-38(37)40(43)44)29-11-7-4-8-12-29;1-2/h3-26,46H,27H2,1-2H3,(H,43,44);1H2.
What are the key properties of formaldehyde;2-[4-[2-[4-[2-(hydroperoxymethyl)-4-phenylphenoxy]phenyl]propan-2-yl]phenoxy]carbonyl-5-phenylbenzoic acid?
formaldehyde;2-[4-[2-[4-[2-(hydroperoxymethyl)-4-phenylphenoxy]phenyl]propan-2-yl]phenoxy]carbonyl-5-phenylbenzoic acid has a molecular weight of 680.75 g/mol, XLogP of 9.86, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;2-[4-[2-[4-[2-(hydroperoxymethyl)-4-phenylphenoxy]phenyl]propan-2-yl]phenoxy]carbonyl-5-phenylbenzoic acid is sourced from PubChem (CID 161421951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).