(E)-4-[4-hydroxy-3-[1-(4-hydroxyphenyl)ethyl]-5-methoxyphenyl]but-3-en-2-one

C19H20O4 — CID 71503006

IUPAC(E)-4-[4-hydroxy-3-[1-(4-hydroxyphenyl)ethyl]-5-methoxyphenyl]but-3-en-2-one
SMILESCOc1cc(/C=C/C(C)=O)cc(C(C)c2ccc(O)cc2)c1O
InChIInChI=1S/C19H20O4/c1-12(20)4-5-14-10-17(19(22)18(11-14)23-3)13(2)15-6-8-16(21)9-7-15/h4-11,13,21-22H,1-3H3/b5-4+
InChIKeyANEKZQOGUWDMIB-SNAWJCMRSA-N
MW312.37 g/mol
LogP3.86
Rot. Bonds5

About (E)-4-[4-hydroxy-3-[1-(4-hydroxyphenyl)ethyl]-5-methoxyphenyl]but-3-en-2-one

(E)-4-[4-hydroxy-3-[1-(4-hydroxyphenyl)ethyl]-5-methoxyphenyl]but-3-en-2-one (PubChem CID 71503006) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is (E)-4-[4-hydroxy-3-[1-(4-hydroxyphenyl)ethyl]-5-methoxyphenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[4-hydroxy-3-[1-(4-hydroxyphenyl)ethyl]-5-methoxyphenyl]but-3-en-2-one
PubChem CID71503006
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name(E)-4-[4-hydroxy-3-[1-(4-hydroxyphenyl)ethyl]-5-methoxyphenyl]but-3-en-2-one
SMILESCOc1cc(/C=C/C(C)=O)cc(C(C)c2ccc(O)cc2)c1O
InChIInChI=1S/C19H20O4/c1-12(20)4-5-14-10-17(19(22)18(11-14)23-3)13(2)15-6-8-16(21)9-7-15/h4-11,13,21-22H,1-3H3/b5-4+
InChIKeyANEKZQOGUWDMIB-SNAWJCMRSA-N
XLogP3.86
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-hydroxy-3-methoxy-5-(3-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 71731349
4-[2-[4-[1-(4-hydroxyphenyl)ethyl]-3,5-dimethoxyphenyl]ethenyl]phenol
CID 123762733
4-(4-hydroxyphenyl)but-3-en-2-one
CID 159706417
(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 101389941
(E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)pent-1-en-3-one
CID 141480081
3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 85318213
sodium (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 139662068
acetyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 87453578
(E)-N-[(2R)-2-(4-hydroxyphenyl)-2-methoxyethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 11165109
[4-[(E)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate
CID 90287762
4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,6-dimethoxyphenol
CID 71361751
4-[3,4-di(propan-2-yloxy)phenyl]but-3-en-2-one
CID 86063016

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-hydroxy-3-[1-(4-hydroxyphenyl)ethyl]-5-methoxyphenyl]but-3-en-2-one?
The IUPAC name of (E)-4-[4-hydroxy-3-[1-(4-hydroxyphenyl)ethyl]-5-methoxyphenyl]but-3-en-2-one (CID 71503006) is (E)-4-[4-hydroxy-3-[1-(4-hydroxyphenyl)ethyl]-5-methoxyphenyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[4-hydroxy-3-[1-(4-hydroxyphenyl)ethyl]-5-methoxyphenyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[4-hydroxy-3-[1-(4-hydroxyphenyl)ethyl]-5-methoxyphenyl]but-3-en-2-one is COc1cc(/C=C/C(C)=O)cc(C(C)c2ccc(O)cc2)c1O.
What is the InChIKey of (E)-4-[4-hydroxy-3-[1-(4-hydroxyphenyl)ethyl]-5-methoxyphenyl]but-3-en-2-one?
The InChIKey is ANEKZQOGUWDMIB-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H20O4/c1-12(20)4-5-14-10-17(19(22)18(11-14)23-3)13(2)15-6-8-16(21)9-7-15/h4-11,13,21-22H,1-3H3/b5-4+.
What are the key properties of (E)-4-[4-hydroxy-3-[1-(4-hydroxyphenyl)ethyl]-5-methoxyphenyl]but-3-en-2-one?
(E)-4-[4-hydroxy-3-[1-(4-hydroxyphenyl)ethyl]-5-methoxyphenyl]but-3-en-2-one has a molecular weight of 312.37 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-hydroxy-3-[1-(4-hydroxyphenyl)ethyl]-5-methoxyphenyl]but-3-en-2-one is sourced from PubChem (CID 71503006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).