(E)-1-(2,5-dimethylfuran-3-yl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one

C20H20O4 — CID 9034140

IUPAC(E)-1-(2,5-dimethylfuran-3-yl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one
SMILESC#CCOc1ccc(/C=C/C(=O)c2cc(C)oc2C)cc1OCC
InChIInChI=1S/C20H20O4/c1-5-11-23-19-10-8-16(13-20(19)22-6-2)7-9-18(21)17-12-14(3)24-15(17)4/h1,7-10,12-13H,6,11H2,2-4H3/b9-7+
InChIKeyBDLKYSAKYWCZRN-VQHVLOKHSA-N
MW324.38 g/mol
LogP4.20
Rot. Bonds7

About (E)-1-(2,5-dimethylfuran-3-yl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one

(E)-1-(2,5-dimethylfuran-3-yl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one (PubChem CID 9034140) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is (E)-1-(2,5-dimethylfuran-3-yl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,5-dimethylfuran-3-yl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one
PubChem CID9034140
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name(E)-1-(2,5-dimethylfuran-3-yl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one
SMILESC#CCOc1ccc(/C=C/C(=O)c2cc(C)oc2C)cc1OCC
InChIInChI=1S/C20H20O4/c1-5-11-23-19-10-8-16(13-20(19)22-6-2)7-9-18(21)17-12-14(3)24-15(17)4/h1,7-10,12-13H,6,11H2,2-4H3/b9-7+
InChIKeyBDLKYSAKYWCZRN-VQHVLOKHSA-N
XLogP4.20
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-phenylprop-2-en-1-one
CID 2930717
(2S)-2-[4-[(E)-3-(2,5-dimethylfuran-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide
CID 9034079
(E)-1-(3,4-difluorophenyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one
CID 8826795
(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one
CID 46216664
(E)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 7946606
(E)-1-(2,5-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 7515329
(E)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 19617846
1,3-bis[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]urea
CID 6105690
3-(3,4-diethoxyphenyl)prop-2-enamide
CID 75266278
2-[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 7946158
(4-methylphenyl) 3-(3,4-diethoxyphenyl)prop-2-enoate
CID 732918
(E)-3-(4-chlorophenyl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one
CID 9033858

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,5-dimethylfuran-3-yl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,5-dimethylfuran-3-yl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one (CID 9034140) is (E)-1-(2,5-dimethylfuran-3-yl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,5-dimethylfuran-3-yl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,5-dimethylfuran-3-yl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one is C#CCOc1ccc(/C=C/C(=O)c2cc(C)oc2C)cc1OCC.
What is the InChIKey of (E)-1-(2,5-dimethylfuran-3-yl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one?
The InChIKey is BDLKYSAKYWCZRN-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H20O4/c1-5-11-23-19-10-8-16(13-20(19)22-6-2)7-9-18(21)17-12-14(3)24-15(17)4/h1,7-10,12-13H,6,11H2,2-4H3/b9-7+.
What are the key properties of (E)-1-(2,5-dimethylfuran-3-yl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one?
(E)-1-(2,5-dimethylfuran-3-yl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one has a molecular weight of 324.38 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,5-dimethylfuran-3-yl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 9034140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).