(E)-4-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one

C20H22O5 — CID 53329969

IUPAC(E)-4-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one
SMILESCOc1ccc(/C=C(/C(C)=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C20H22O5/c1-13(21)17(10-14-6-8-16(22-2)9-7-14)15-11-18(23-3)20(25-5)19(12-15)24-4/h6-12H,1-5H3/b17-10-
InChIKeyHQFLAPUSVDIRNC-YVLHZVERSA-N
MW342.39 g/mol
LogP3.85
Rot. Bonds7

About (E)-4-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one

(E)-4-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one (PubChem CID 53329969) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is (E)-4-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one
PubChem CID53329969
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name(E)-4-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one
SMILESCOc1ccc(/C=C(/C(C)=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C20H22O5/c1-13(21)17(10-14-6-8-16(22-2)9-7-14)15-11-18(23-3)20(25-5)19(12-15)24-4/h6-12H,1-5H3/b17-10-
InChIKeyHQFLAPUSVDIRNC-YVLHZVERSA-N
XLogP3.85
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one
CID 53329968
(E)-3-(4-methoxyphenyl)-2-phenyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 46226736
(E)-4-(4-methoxy-3-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one
CID 53330139
3-(6-methoxynaphthalen-2-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4815904
(4-formylphenyl) 3,4,5-trimethoxybenzoate
CID 780699
(E)-2,3-bis(4-methoxyphenyl)prop-2-enamide
CID 11358044
5-[2-fluoro-2-(4-methoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 175336601
2-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 141327397
(2E)-2-[[4-(diethylamino)phenyl]methylidene]-1-(3,4,5-trimethoxyphenyl)butan-1-one
CID 70146964
3-(4-ethoxy-3-hydroxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 175352669
N-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 2665020
(E)-3-[4-(dimethylcarbamothioyloxy)-3-methoxyphenyl]-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 71767045

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one?
The IUPAC name of (E)-4-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one (CID 53329969) is (E)-4-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one?
The canonical SMILES for (E)-4-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one is COc1ccc(/C=C(/C(C)=O)c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of (E)-4-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one?
The InChIKey is HQFLAPUSVDIRNC-YVLHZVERSA-N. The full InChI is InChI=1S/C20H22O5/c1-13(21)17(10-14-6-8-16(22-2)9-7-14)15-11-18(23-3)20(25-5)19(12-15)24-4/h6-12H,1-5H3/b17-10-.
What are the key properties of (E)-4-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one?
(E)-4-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one has a molecular weight of 342.39 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one is sourced from PubChem (CID 53329969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).