(E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)pent-1-en-3-one

C18H18O5 — CID 141480081

IUPAC(E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)pent-1-en-3-one
SMILESCOc1cc(/C=C/C(=O)CC(O)c2ccc(O)cc2)ccc1O
InChIInChI=1S/C18H18O5/c1-23-18-10-12(3-9-16(18)21)2-6-15(20)11-17(22)13-4-7-14(19)8-5-13/h2-10,17,19,21-22H,11H2,1H3/b6-2+
InChIKeyXWFNKHIYOXBIHO-QHHAFSJGSA-N
MW314.34 g/mol
LogP2.81
Rot. Bonds6

About (E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)pent-1-en-3-one

(E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)pent-1-en-3-one (PubChem CID 141480081) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is (E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)pent-1-en-3-one.

Molecular Properties

Compound Name(E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)pent-1-en-3-one
PubChem CID141480081
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name(E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)pent-1-en-3-one
SMILESCOc1cc(/C=C/C(=O)CC(O)c2ccc(O)cc2)ccc1O
InChIInChI=1S/C18H18O5/c1-23-18-10-12(3-9-16(18)21)2-6-15(20)11-17(22)13-4-7-14(19)8-5-13/h2-10,17,19,21-22H,11H2,1H3/b6-2+
InChIKeyXWFNKHIYOXBIHO-QHHAFSJGSA-N
XLogP2.81
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)hept-1-ene-3,5-dione
CID 91344593
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
CID 174827534
CID 174827534
(E)-6-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-5-[4-[(1E,5E)-6-(4-hydroxyphenyl)-4-oxohexa-1,5-dienyl]-2,6-dimethoxyphenoxy]hex-1-en-3-one
CID 22297482
(1E,6E)-1-(3,4-dichlorophenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552527
(E)-4-(4-hydroxy-3-methoxyphenyl)-1-phenylsulfanylbut-3-en-2-one
CID 14407222
(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674
4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2-methoxyphenol
CID 10377070
(E)-N-[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 11209675
4-(1,2-dihydroxyethyl)-4-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 163189735

Frequently Asked Questions

What is the IUPAC name of (E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)pent-1-en-3-one?
The IUPAC name of (E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)pent-1-en-3-one (CID 141480081) is (E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)pent-1-en-3-one.
What is the SMILES notation for (E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)pent-1-en-3-one?
The canonical SMILES for (E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)pent-1-en-3-one is COc1cc(/C=C/C(=O)CC(O)c2ccc(O)cc2)ccc1O.
What is the InChIKey of (E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)pent-1-en-3-one?
The InChIKey is XWFNKHIYOXBIHO-QHHAFSJGSA-N. The full InChI is InChI=1S/C18H18O5/c1-23-18-10-12(3-9-16(18)21)2-6-15(20)11-17(22)13-4-7-14(19)8-5-13/h2-10,17,19,21-22H,11H2,1H3/b6-2+.
What are the key properties of (E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)pent-1-en-3-one?
(E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)pent-1-en-3-one has a molecular weight of 314.34 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)pent-1-en-3-one is sourced from PubChem (CID 141480081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).