[4-[(E)-3-[4-(hydroperoxymethyl)phenyl]prop-2-enoyl]phenyl] 4-[(E)-3-oxobut-1-enyl]benzoate

C27H22O6 — CID 22942616

IUPAC[4-[(E)-3-[4-(hydroperoxymethyl)phenyl]prop-2-enoyl]phenyl] 4-[(E)-3-oxobut-1-enyl]benzoate
SMILESCC(=O)/C=C/c1ccc(C(=O)Oc2ccc(C(=O)/C=C/c3ccc(COO)cc3)cc2)cc1
InChIInChI=1S/C27H22O6/c1-19(28)2-3-20-8-11-24(12-9-20)27(30)33-25-15-13-23(14-16-25)26(29)17-10-21-4-6-22(7-5-21)18-32-31/h2-17,31H,18H2,1H3/b3-2+,17-10+
InChIKeyPCELZBKOSYGFLX-DCRIRWBVSA-N
MW442.47 g/mol
LogP5.39
Rot. Bonds9

About [4-[(E)-3-[4-(hydroperoxymethyl)phenyl]prop-2-enoyl]phenyl] 4-[(E)-3-oxobut-1-enyl]benzoate

[4-[(E)-3-[4-(hydroperoxymethyl)phenyl]prop-2-enoyl]phenyl] 4-[(E)-3-oxobut-1-enyl]benzoate (PubChem CID 22942616) has the molecular formula C27H22O6 and a molecular weight of 442.47 g/mol. Its IUPAC name is [4-[(E)-3-[4-(hydroperoxymethyl)phenyl]prop-2-enoyl]phenyl] 4-[(E)-3-oxobut-1-enyl]benzoate.

Molecular Properties

Compound Name[4-[(E)-3-[4-(hydroperoxymethyl)phenyl]prop-2-enoyl]phenyl] 4-[(E)-3-oxobut-1-enyl]benzoate
PubChem CID22942616
Molecular FormulaC27H22O6
Molecular Weight442.47 g/mol
Exact Mass442.14
IUPAC Name[4-[(E)-3-[4-(hydroperoxymethyl)phenyl]prop-2-enoyl]phenyl] 4-[(E)-3-oxobut-1-enyl]benzoate
SMILESCC(=O)/C=C/c1ccc(C(=O)Oc2ccc(C(=O)/C=C/c3ccc(COO)cc3)cc2)cc1
InChIInChI=1S/C27H22O6/c1-19(28)2-3-20-8-11-24(12-9-20)27(30)33-25-15-13-23(14-16-25)26(29)17-10-21-4-6-22(7-5-21)18-32-31/h2-17,31H,18H2,1H3/b3-2+,17-10+
InChIKeyPCELZBKOSYGFLX-DCRIRWBVSA-N
XLogP5.39
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.47
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 5088278
1-(hydroperoxymethyl)-4-methylbenzene;(E)-4-[4-(hydroperoxymethyl)phenyl]but-3-en-2-one;propan-2-one
CID 158873409
[4-[3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 3523563
[4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 3529372
[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate
CID 6267484
[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenyl] acetate
CID 58289351
[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate
CID 177385649
formaldehyde;(E)-3-[4-(hydroperoxymethyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one;4-hydroxybenzaldehyde;1-(4-hydroxyphenyl)ethanone;methane
CID 162172106
[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 139234416
[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 139234412
methyl 4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzoate
CID 7946008
[4-[3-(3-methoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 3494985

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[4-(hydroperoxymethyl)phenyl]prop-2-enoyl]phenyl] 4-[(E)-3-oxobut-1-enyl]benzoate?
The IUPAC name of [4-[(E)-3-[4-(hydroperoxymethyl)phenyl]prop-2-enoyl]phenyl] 4-[(E)-3-oxobut-1-enyl]benzoate (CID 22942616) is [4-[(E)-3-[4-(hydroperoxymethyl)phenyl]prop-2-enoyl]phenyl] 4-[(E)-3-oxobut-1-enyl]benzoate.
What is the SMILES notation for [4-[(E)-3-[4-(hydroperoxymethyl)phenyl]prop-2-enoyl]phenyl] 4-[(E)-3-oxobut-1-enyl]benzoate?
The canonical SMILES for [4-[(E)-3-[4-(hydroperoxymethyl)phenyl]prop-2-enoyl]phenyl] 4-[(E)-3-oxobut-1-enyl]benzoate is CC(=O)/C=C/c1ccc(C(=O)Oc2ccc(C(=O)/C=C/c3ccc(COO)cc3)cc2)cc1.
What is the InChIKey of [4-[(E)-3-[4-(hydroperoxymethyl)phenyl]prop-2-enoyl]phenyl] 4-[(E)-3-oxobut-1-enyl]benzoate?
The InChIKey is PCELZBKOSYGFLX-DCRIRWBVSA-N. The full InChI is InChI=1S/C27H22O6/c1-19(28)2-3-20-8-11-24(12-9-20)27(30)33-25-15-13-23(14-16-25)26(29)17-10-21-4-6-22(7-5-21)18-32-31/h2-17,31H,18H2,1H3/b3-2+,17-10+.
What are the key properties of [4-[(E)-3-[4-(hydroperoxymethyl)phenyl]prop-2-enoyl]phenyl] 4-[(E)-3-oxobut-1-enyl]benzoate?
[4-[(E)-3-[4-(hydroperoxymethyl)phenyl]prop-2-enoyl]phenyl] 4-[(E)-3-oxobut-1-enyl]benzoate has a molecular weight of 442.47 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[4-(hydroperoxymethyl)phenyl]prop-2-enoyl]phenyl] 4-[(E)-3-oxobut-1-enyl]benzoate is sourced from PubChem (CID 22942616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).