formaldehyde;(E)-3-[4-(hydroperoxymethyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one;4-hydroxybenzaldehyde;1-(4-hydroxyphenyl)ethanone;methane

C33H34O9 — CID 162172106

IUPACformaldehyde;(E)-3-[4-(hydroperoxymethyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one;4-hydroxybenzaldehyde;1-(4-hydroxyphenyl)ethanone;methane
SMILESC.C=O.CC(=O)c1ccc(O)cc1.O=C(/C=C/c1ccc(COO)cc1)c1ccc(O)cc1.O=Cc1ccc(O)cc1
InChIInChI=1S/C16H14O4.C8H8O2.C7H6O2.CH2O.CH4/c17-15-8-6-14(7-9-15)16(18)10-5-12-1-3-13(4-2-12)11-20-19;1-6(9)7-2-4-8(10)5-3-7;8-5-6-1-3-7(9)4-2-6;1-2;/h1-10,17,19H,11H2;2-5,10H,1H3;1-5,9H;1H2;1H4/b10-5+;;;;
InChIKeyZNXUTNDMJODHEI-UHYPDGJZSA-N
MW574.63 g/mol
LogP6.53
Rot. Bonds7

About formaldehyde;(E)-3-[4-(hydroperoxymethyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one;4-hydroxybenzaldehyde;1-(4-hydroxyphenyl)ethanone;methane

formaldehyde;(E)-3-[4-(hydroperoxymethyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one;4-hydroxybenzaldehyde;1-(4-hydroxyphenyl)ethanone;methane (PubChem CID 162172106) has the molecular formula C33H34O9 and a molecular weight of 574.63 g/mol. Its IUPAC name is formaldehyde;(E)-3-[4-(hydroperoxymethyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one;4-hydroxybenzaldehyde;1-(4-hydroxyphenyl)ethanone;methane.

Molecular Properties

Compound Nameformaldehyde;(E)-3-[4-(hydroperoxymethyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one;4-hydroxybenzaldehyde;1-(4-hydroxyphenyl)ethanone;methane
PubChem CID162172106
Molecular FormulaC33H34O9
Molecular Weight574.63 g/mol
Exact Mass574.22
IUPAC Nameformaldehyde;(E)-3-[4-(hydroperoxymethyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one;4-hydroxybenzaldehyde;1-(4-hydroxyphenyl)ethanone;methane
SMILESC.C=O.CC(=O)c1ccc(O)cc1.O=C(/C=C/c1ccc(COO)cc1)c1ccc(O)cc1.O=Cc1ccc(O)cc1
InChIInChI=1S/C16H14O4.C8H8O2.C7H6O2.CH2O.CH4/c17-15-8-6-14(7-9-15)16(18)10-5-12-1-3-13(4-2-12)11-20-19;1-6(9)7-2-4-8(10)5-3-7;8-5-6-1-3-7(9)4-2-6;1-2;/h1-10,17,19H,11H2;2-5,10H,1H3;1-5,9H;1H2;1H4/b10-5+;;;;
InChIKeyZNXUTNDMJODHEI-UHYPDGJZSA-N
XLogP6.53
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.63
LogP ≤ 56.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

[4-[(E)-3-[4-(hydroperoxymethyl)phenyl]prop-2-enoyl]phenyl] 4-[(E)-3-oxobut-1-enyl]benzoate
CID 22942616
(E)-1-[4-(hydroxymethyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 89136954
4-bromobenzaldehyde;(E)-3-(4-bromophenyl)-1-phenylprop-2-en-1-one;1-phenylethanone
CID 162251763
4-[3-(4-methoxyphenyl)prop-2-enoyl]benzaldehyde
CID 150176729
1-[4-(diethylamino)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 86039133
[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]methanesulfonic acid
CID 87534128
benzaldehyde;carbanide;(E)-1,3-diphenylprop-2-en-1-one;ethane;1-phenylethanone;yttrium
CID 157490612
1,3-bis(4-hydroxyphenyl)prop-2-en-1-one;3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 67873183
[4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] methanesulfonate
CID 74381218
1-(hydroperoxymethyl)-4-methylbenzene;(E)-4-[4-(hydroperoxymethyl)phenyl]but-3-en-2-one;propan-2-one
CID 158873409
1-(4-acetylphenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one
CID 57234047
(E)-1-(4-hydroxyphenyl)-3-[4-(pyridin-4-ylmethoxy)phenyl]prop-2-en-1-one
CID 46486412

Frequently Asked Questions

What is the IUPAC name of formaldehyde;(E)-3-[4-(hydroperoxymethyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one;4-hydroxybenzaldehyde;1-(4-hydroxyphenyl)ethanone;methane?
The IUPAC name of formaldehyde;(E)-3-[4-(hydroperoxymethyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one;4-hydroxybenzaldehyde;1-(4-hydroxyphenyl)ethanone;methane (CID 162172106) is formaldehyde;(E)-3-[4-(hydroperoxymethyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one;4-hydroxybenzaldehyde;1-(4-hydroxyphenyl)ethanone;methane.
What is the SMILES notation for formaldehyde;(E)-3-[4-(hydroperoxymethyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one;4-hydroxybenzaldehyde;1-(4-hydroxyphenyl)ethanone;methane?
The canonical SMILES for formaldehyde;(E)-3-[4-(hydroperoxymethyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one;4-hydroxybenzaldehyde;1-(4-hydroxyphenyl)ethanone;methane is C.C=O.CC(=O)c1ccc(O)cc1.O=C(/C=C/c1ccc(COO)cc1)c1ccc(O)cc1.O=Cc1ccc(O)cc1.
What is the InChIKey of formaldehyde;(E)-3-[4-(hydroperoxymethyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one;4-hydroxybenzaldehyde;1-(4-hydroxyphenyl)ethanone;methane?
The InChIKey is ZNXUTNDMJODHEI-UHYPDGJZSA-N. The full InChI is InChI=1S/C16H14O4.C8H8O2.C7H6O2.CH2O.CH4/c17-15-8-6-14(7-9-15)16(18)10-5-12-1-3-13(4-2-12)11-20-19;1-6(9)7-2-4-8(10)5-3-7;8-5-6-1-3-7(9)4-2-6;1-2;/h1-10,17,19H,11H2;2-5,10H,1H3;1-5,9H;1H2;1H4/b10-5+;;;;.
What are the key properties of formaldehyde;(E)-3-[4-(hydroperoxymethyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one;4-hydroxybenzaldehyde;1-(4-hydroxyphenyl)ethanone;methane?
formaldehyde;(E)-3-[4-(hydroperoxymethyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one;4-hydroxybenzaldehyde;1-(4-hydroxyphenyl)ethanone;methane has a molecular weight of 574.63 g/mol, XLogP of 6.53, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;(E)-3-[4-(hydroperoxymethyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one;4-hydroxybenzaldehyde;1-(4-hydroxyphenyl)ethanone;methane is sourced from PubChem (CID 162172106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).