2,4-dihydroperoxy-6-phenylmethoxybenzoic acid

C14H12O7 — CID 166486054

IUPAC2,4-dihydroperoxy-6-phenylmethoxybenzoic acid
SMILESO=C(O)c1c(OO)cc(OO)cc1OCc1ccccc1
InChIInChI=1S/C14H12O7/c15-14(16)13-11(6-10(20-17)7-12(13)21-18)19-8-9-4-2-1-3-5-9/h1-7,17-18H,8H2,(H,15,16)
InChIKeyFZRCLCCRKIVBNW-UHFFFAOYSA-N
MW292.24 g/mol
LogP2.67
Rot. Bonds6

About 2,4-dihydroperoxy-6-phenylmethoxybenzoic acid

2,4-dihydroperoxy-6-phenylmethoxybenzoic acid (PubChem CID 166486054) has the molecular formula C14H12O7 and a molecular weight of 292.24 g/mol. Its IUPAC name is 2,4-dihydroperoxy-6-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name2,4-dihydroperoxy-6-phenylmethoxybenzoic acid
PubChem CID166486054
Molecular FormulaC14H12O7
Molecular Weight292.24 g/mol
Exact Mass292.06
IUPAC Name2,4-dihydroperoxy-6-phenylmethoxybenzoic acid
SMILESO=C(O)c1c(OO)cc(OO)cc1OCc1ccccc1
InChIInChI=1S/C14H12O7/c15-14(16)13-11(6-10(20-17)7-12(13)21-18)19-8-9-4-2-1-3-5-9/h1-7,17-18H,8H2,(H,15,16)
InChIKeyFZRCLCCRKIVBNW-UHFFFAOYSA-N
XLogP2.67
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.24
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethoxy-6-phenylmethoxybenzoic acid
CID 70481203
2,6-dimethyl-4-phenylmethoxypyridine-3-carboxylic acid
CID 81053468
3,5-bis(phenylmethoxy)pyridine-2-carboxylic acid
CID 53487995
CID 6334341
CID 6334341
3,4-bis[(3-phenoxyphenyl)methoxy]phthalic acid
CID 139784070
2-[3,5-bis(phenylmethoxy)-2-propanoylphenyl]acetic acid
CID 141320097
5-(nitrosomethyl)-2-phenylmethoxybenzoic acid
CID 57013036
2-bromo-1-(4-butoxy-2-phenylmethoxyphenyl)ethanone
CID 139559458
4-(2,6-dichlorobenzoyl)-3,5-bis(phenylmethoxy)benzoic acid
CID 54042126
9,10-dioxo-2-phenylmethoxyanthracene-1-carboxylic acid
CID 150017860
6-acetyl-2-fluoro-3-phenylmethoxybenzoic acid
CID 91863726
4-(naphthalen-1-ylmethoxy)-2-phenylmethoxybenzoic acid
CID 10596178

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroperoxy-6-phenylmethoxybenzoic acid?
The IUPAC name of 2,4-dihydroperoxy-6-phenylmethoxybenzoic acid (CID 166486054) is 2,4-dihydroperoxy-6-phenylmethoxybenzoic acid.
What is the SMILES notation for 2,4-dihydroperoxy-6-phenylmethoxybenzoic acid?
The canonical SMILES for 2,4-dihydroperoxy-6-phenylmethoxybenzoic acid is O=C(O)c1c(OO)cc(OO)cc1OCc1ccccc1.
What is the InChIKey of 2,4-dihydroperoxy-6-phenylmethoxybenzoic acid?
The InChIKey is FZRCLCCRKIVBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O7/c15-14(16)13-11(6-10(20-17)7-12(13)21-18)19-8-9-4-2-1-3-5-9/h1-7,17-18H,8H2,(H,15,16).
What are the key properties of 2,4-dihydroperoxy-6-phenylmethoxybenzoic acid?
2,4-dihydroperoxy-6-phenylmethoxybenzoic acid has a molecular weight of 292.24 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroperoxy-6-phenylmethoxybenzoic acid is sourced from PubChem (CID 166486054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).