(E)-4-[(2R,3R)-3-acetyl-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]but-3-en-2-one

C20H18O4 — CID 102581346

IUPAC(E)-4-[(2R,3R)-3-acetyl-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc2c(c1)[C@@H](C(C)=O)[C@H](c1ccc(O)cc1)O2
InChIInChI=1S/C20H18O4/c1-12(21)3-4-14-5-10-18-17(11-14)19(13(2)22)20(24-18)15-6-8-16(23)9-7-15/h3-11,19-20,23H,1-2H3/b4-3+/t19-,20+/m1/s1
InChIKeyDAEQUJXXJUWEPY-WGLWSTOQSA-N
MW322.36 g/mol
LogP3.80
Rot. Bonds4

About (E)-4-[(2R,3R)-3-acetyl-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]but-3-en-2-one

(E)-4-[(2R,3R)-3-acetyl-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]but-3-en-2-one (PubChem CID 102581346) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is (E)-4-[(2R,3R)-3-acetyl-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[(2R,3R)-3-acetyl-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]but-3-en-2-one
PubChem CID102581346
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name(E)-4-[(2R,3R)-3-acetyl-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc2c(c1)[C@@H](C(C)=O)[C@H](c1ccc(O)cc1)O2
InChIInChI=1S/C20H18O4/c1-12(21)3-4-14-5-10-18-17(11-14)19(13(2)22)20(24-18)15-6-8-16(23)9-7-15/h3-11,19-20,23H,1-2H3/b4-3+/t19-,20+/m1/s1
InChIKeyDAEQUJXXJUWEPY-WGLWSTOQSA-N
XLogP3.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl (2R,3R)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 172814685
propyl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 172729846
ethyl (2R,3R)-2-(4-hydroxyphenyl)-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 172838023
ethyl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 172838022
propan-2-yl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-oxo-3-propoxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 172731774
4-[(E)-2-[2,3-bis(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]phenol
CID 102321408
methyl 5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 24864116
(2R,3S)-N-[4-(diaminomethylideneamino)butyl]-5-[3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 91565318
4-(4-hydroxyphenyl)but-3-en-2-one
CID 159706417
4-[(2S,3R)-3-(hydroxymethyl)-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl]phenol
CID 162896019
5-[(Z)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol
CID 163191148
(2R,3R)-N-[4-(1-aminoethenylamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 152991950

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2R,3R)-3-acetyl-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[(2R,3R)-3-acetyl-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]but-3-en-2-one (CID 102581346) is (E)-4-[(2R,3R)-3-acetyl-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[(2R,3R)-3-acetyl-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[(2R,3R)-3-acetyl-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]but-3-en-2-one is CC(=O)/C=C/c1ccc2c(c1)[C@@H](C(C)=O)[C@H](c1ccc(O)cc1)O2.
What is the InChIKey of (E)-4-[(2R,3R)-3-acetyl-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]but-3-en-2-one?
The InChIKey is DAEQUJXXJUWEPY-WGLWSTOQSA-N. The full InChI is InChI=1S/C20H18O4/c1-12(21)3-4-14-5-10-18-17(11-14)19(13(2)22)20(24-18)15-6-8-16(23)9-7-15/h3-11,19-20,23H,1-2H3/b4-3+/t19-,20+/m1/s1.
What are the key properties of (E)-4-[(2R,3R)-3-acetyl-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]but-3-en-2-one?
(E)-4-[(2R,3R)-3-acetyl-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]but-3-en-2-one has a molecular weight of 322.36 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2R,3R)-3-acetyl-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]but-3-en-2-one is sourced from PubChem (CID 102581346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).