(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-2-one;(1E,4E)-1-[4-(hydroxymethyl)phenyl]-5-phenylpenta-1,4-dien-3-one;propan-2-one

C32H34O5 — CID 160610282

IUPAC(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-2-one;(1E,4E)-1-[4-(hydroxymethyl)phenyl]-5-phenylpenta-1,4-dien-3-one;propan-2-one
SMILESCC(=O)/C=C/c1ccc(CO)cc1.CC(C)=O.O=C(/C=C/c1ccccc1)/C=C/c1ccc(CO)cc1
InChIInChI=1S/C18H16O2.C11H12O2.C3H6O/c19-14-17-8-6-16(7-9-17)11-13-18(20)12-10-15-4-2-1-3-5-15;1-9(13)2-3-10-4-6-11(8-12)7-5-10;1-3(2)4/h1-13,19H,14H2;2-7,12H,8H2,1H3;1-2H3/b12-10+,13-11+;3-2+;
InChIKeyRFKTZYAGHZJAFP-PDSUQLNZSA-N
MW498.62 g/mol
LogP5.85
Rot. Bonds8

About (E)-4-[4-(hydroxymethyl)phenyl]but-3-en-2-one;(1E,4E)-1-[4-(hydroxymethyl)phenyl]-5-phenylpenta-1,4-dien-3-one;propan-2-one

(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-2-one;(1E,4E)-1-[4-(hydroxymethyl)phenyl]-5-phenylpenta-1,4-dien-3-one;propan-2-one (PubChem CID 160610282) has the molecular formula C32H34O5 and a molecular weight of 498.62 g/mol. Its IUPAC name is (E)-4-[4-(hydroxymethyl)phenyl]but-3-en-2-one;(1E,4E)-1-[4-(hydroxymethyl)phenyl]-5-phenylpenta-1,4-dien-3-one;propan-2-one.

Molecular Properties

Compound Name(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-2-one;(1E,4E)-1-[4-(hydroxymethyl)phenyl]-5-phenylpenta-1,4-dien-3-one;propan-2-one
PubChem CID160610282
Molecular FormulaC32H34O5
Molecular Weight498.62 g/mol
Exact Mass498.24
IUPAC Name(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-2-one;(1E,4E)-1-[4-(hydroxymethyl)phenyl]-5-phenylpenta-1,4-dien-3-one;propan-2-one
SMILESCC(=O)/C=C/c1ccc(CO)cc1.CC(C)=O.O=C(/C=C/c1ccccc1)/C=C/c1ccc(CO)cc1
InChIInChI=1S/C18H16O2.C11H12O2.C3H6O/c19-14-17-8-6-16(7-9-17)11-13-18(20)12-10-15-4-2-1-3-5-15;1-9(13)2-3-10-4-6-11(8-12)7-5-10;1-3(2)4/h1-13,19H,14H2;2-7,12H,8H2,1H3;1-2H3/b12-10+,13-11+;3-2+;
InChIKeyRFKTZYAGHZJAFP-PDSUQLNZSA-N
XLogP5.85
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[4-(hydroxymethyl)phenyl]but-3-en-2-one;(1E,4E)-1-[4-(hydroxymethyl)phenyl]-5-phenylpenta-1,4-dien-3-one;propan-2-one with MolForge

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Related Compounds

(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
(E)-4-[4-(2-oxopropyl)phenyl]but-3-en-2-one
CID 130348603
1-[4-(hydroxymethyl)phenyl]-3-phenylprop-2-en-1-one
CID 123882719
tris((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);bis(palladium)
CID 140752753
azane;1,5-diphenylpenta-1,4-dien-3-one
CID 172776077
(1Z,4Z)-1,5-diphenylpenta-1,4-dien-3-one;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;palladium
CID 154825040
1,5-diphenylpenta-1,4-dien-3-one;hydrochloride
CID 70139846
carbanide;bis((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);palladium(2+)
CID 161273372
(1E,4E)-1-(4-methylphenyl)-5-phenylpenta-1,4-dien-3-one
CID 6175900
[4-[(E)-3-oxobut-1-enyl]phenyl] (Z)-3-phenylprop-2-enoate
CID 92529146
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;1-phenylethanone
CID 160723303

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(hydroxymethyl)phenyl]but-3-en-2-one;(1E,4E)-1-[4-(hydroxymethyl)phenyl]-5-phenylpenta-1,4-dien-3-one;propan-2-one?
The IUPAC name of (E)-4-[4-(hydroxymethyl)phenyl]but-3-en-2-one;(1E,4E)-1-[4-(hydroxymethyl)phenyl]-5-phenylpenta-1,4-dien-3-one;propan-2-one (CID 160610282) is (E)-4-[4-(hydroxymethyl)phenyl]but-3-en-2-one;(1E,4E)-1-[4-(hydroxymethyl)phenyl]-5-phenylpenta-1,4-dien-3-one;propan-2-one.
What is the SMILES notation for (E)-4-[4-(hydroxymethyl)phenyl]but-3-en-2-one;(1E,4E)-1-[4-(hydroxymethyl)phenyl]-5-phenylpenta-1,4-dien-3-one;propan-2-one?
The canonical SMILES for (E)-4-[4-(hydroxymethyl)phenyl]but-3-en-2-one;(1E,4E)-1-[4-(hydroxymethyl)phenyl]-5-phenylpenta-1,4-dien-3-one;propan-2-one is CC(=O)/C=C/c1ccc(CO)cc1.CC(C)=O.O=C(/C=C/c1ccccc1)/C=C/c1ccc(CO)cc1.
What is the InChIKey of (E)-4-[4-(hydroxymethyl)phenyl]but-3-en-2-one;(1E,4E)-1-[4-(hydroxymethyl)phenyl]-5-phenylpenta-1,4-dien-3-one;propan-2-one?
The InChIKey is RFKTZYAGHZJAFP-PDSUQLNZSA-N. The full InChI is InChI=1S/C18H16O2.C11H12O2.C3H6O/c19-14-17-8-6-16(7-9-17)11-13-18(20)12-10-15-4-2-1-3-5-15;1-9(13)2-3-10-4-6-11(8-12)7-5-10;1-3(2)4/h1-13,19H,14H2;2-7,12H,8H2,1H3;1-2H3/b12-10+,13-11+;3-2+;.
What are the key properties of (E)-4-[4-(hydroxymethyl)phenyl]but-3-en-2-one;(1E,4E)-1-[4-(hydroxymethyl)phenyl]-5-phenylpenta-1,4-dien-3-one;propan-2-one?
(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-2-one;(1E,4E)-1-[4-(hydroxymethyl)phenyl]-5-phenylpenta-1,4-dien-3-one;propan-2-one has a molecular weight of 498.62 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(hydroxymethyl)phenyl]but-3-en-2-one;(1E,4E)-1-[4-(hydroxymethyl)phenyl]-5-phenylpenta-1,4-dien-3-one;propan-2-one is sourced from PubChem (CID 160610282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).