2-[3-[4-[hydroperoxy(phenyl)methyl]phenyl]prop-2-enoyloxy]acetic acid

C18H16O6 — CID 161272268

IUPAC2-[3-[4-[hydroperoxy(phenyl)methyl]phenyl]prop-2-enoyloxy]acetic acid
SMILESO=C(O)COC(=O)C=Cc1ccc(C(OO)c2ccccc2)cc1
InChIInChI=1S/C18H16O6/c19-16(20)12-23-17(21)11-8-13-6-9-15(10-7-13)18(24-22)14-4-2-1-3-5-14/h1-11,18,22H,12H2,(H,19,20)
InChIKeyURFRNPFRRZNPNW-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.91
Rot. Bonds7

About 2-[3-[4-[hydroperoxy(phenyl)methyl]phenyl]prop-2-enoyloxy]acetic acid

2-[3-[4-[hydroperoxy(phenyl)methyl]phenyl]prop-2-enoyloxy]acetic acid (PubChem CID 161272268) has the molecular formula C18H16O6 and a molecular weight of 328.32 g/mol. Its IUPAC name is 2-[3-[4-[hydroperoxy(phenyl)methyl]phenyl]prop-2-enoyloxy]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[hydroperoxy(phenyl)methyl]phenyl]prop-2-enoyloxy]acetic acid
PubChem CID161272268
Molecular FormulaC18H16O6
Molecular Weight328.32 g/mol
Exact Mass328.09
IUPAC Name2-[3-[4-[hydroperoxy(phenyl)methyl]phenyl]prop-2-enoyloxy]acetic acid
SMILESO=C(O)COC(=O)C=Cc1ccc(C(OO)c2ccccc2)cc1
InChIInChI=1S/C18H16O6/c19-16(20)12-23-17(21)11-8-13-6-9-15(10-7-13)18(24-22)14-4-2-1-3-5-14/h1-11,18,22H,12H2,(H,19,20)
InChIKeyURFRNPFRRZNPNW-UHFFFAOYSA-N
XLogP2.91
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-(3-phenylprop-2-enoyloxy)acetic acid
CID 54392103
2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyacetic acid
CID 101219702
benzhydryl (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187389
benzyl 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 5044807
(2-benzamido-2-oxoethyl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 42984269
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2348191
[2-oxo-2-(1-phenylethylamino)ethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 5148320
[(2S)-2-phenyl-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate
CID 138534410
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187373
ethyl (E)-3-(4-benzylphenyl)prop-2-enoate
CID 67528407
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7852887
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 3644944

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[hydroperoxy(phenyl)methyl]phenyl]prop-2-enoyloxy]acetic acid?
The IUPAC name of 2-[3-[4-[hydroperoxy(phenyl)methyl]phenyl]prop-2-enoyloxy]acetic acid (CID 161272268) is 2-[3-[4-[hydroperoxy(phenyl)methyl]phenyl]prop-2-enoyloxy]acetic acid.
What is the SMILES notation for 2-[3-[4-[hydroperoxy(phenyl)methyl]phenyl]prop-2-enoyloxy]acetic acid?
The canonical SMILES for 2-[3-[4-[hydroperoxy(phenyl)methyl]phenyl]prop-2-enoyloxy]acetic acid is O=C(O)COC(=O)C=Cc1ccc(C(OO)c2ccccc2)cc1.
What is the InChIKey of 2-[3-[4-[hydroperoxy(phenyl)methyl]phenyl]prop-2-enoyloxy]acetic acid?
The InChIKey is URFRNPFRRZNPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O6/c19-16(20)12-23-17(21)11-8-13-6-9-15(10-7-13)18(24-22)14-4-2-1-3-5-14/h1-11,18,22H,12H2,(H,19,20).
What are the key properties of 2-[3-[4-[hydroperoxy(phenyl)methyl]phenyl]prop-2-enoyloxy]acetic acid?
2-[3-[4-[hydroperoxy(phenyl)methyl]phenyl]prop-2-enoyloxy]acetic acid has a molecular weight of 328.32 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[hydroperoxy(phenyl)methyl]phenyl]prop-2-enoyloxy]acetic acid is sourced from PubChem (CID 161272268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).