propyl (2R,3R)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate

C23H24O6 — CID 172814685

IUPACpropyl (2R,3R)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate
SMILESCCCOC(=O)[C@@H]1c2cc(/C=C/C(=O)OCC)ccc2O[C@H]1c1ccc(O)cc1
InChIInChI=1S/C23H24O6/c1-3-13-28-23(26)21-18-14-15(6-12-20(25)27-4-2)5-11-19(18)29-22(21)16-7-9-17(24)10-8-16/h5-12,14,21-22,24H,3-4,13H2,1-2H3/b12-6+/t21-,22+/m1/s1
InChIKeySQQBQUIWDYOBAZ-RTZJWORMSA-N
MW396.44 g/mol
LogP4.14
Rot. Bonds7

About propyl (2R,3R)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate

propyl (2R,3R)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate (PubChem CID 172814685) has the molecular formula C23H24O6 and a molecular weight of 396.44 g/mol. Its IUPAC name is propyl (2R,3R)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namepropyl (2R,3R)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate
PubChem CID172814685
Molecular FormulaC23H24O6
Molecular Weight396.44 g/mol
Exact Mass396.16
IUPAC Namepropyl (2R,3R)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate
SMILESCCCOC(=O)[C@@H]1c2cc(/C=C/C(=O)OCC)ccc2O[C@H]1c1ccc(O)cc1
InChIInChI=1S/C23H24O6/c1-3-13-28-23(26)21-18-14-15(6-12-20(25)27-4-2)5-11-19(18)29-22(21)16-7-9-17(24)10-8-16/h5-12,14,21-22,24H,3-4,13H2,1-2H3/b12-6+/t21-,22+/m1/s1
InChIKeySQQBQUIWDYOBAZ-RTZJWORMSA-N
XLogP4.14
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propyl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 172729846
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
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
(E)-4-[(2R,3R)-3-acetyl-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]but-3-en-2-one
CID 102581346
methyl (2S,3S)-5-(3-methoxy-3-oxoprop-1-enyl)-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 66721905
methyl 5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 24864116
methyl (2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 101193539
ethyl 2-(3-acetyloxy-4-hydroxyphenyl)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate
CID 102232162
ethyl (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
CID 131872620
ethyl 3-(6-hydroxynaphthalen-2-yl)prop-2-enoate
CID 131876701
5-[(2R,3R)-5-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
CID 122470228

Frequently Asked Questions

What is the IUPAC name of propyl (2R,3R)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
The IUPAC name of propyl (2R,3R)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate (CID 172814685) is propyl (2R,3R)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for propyl (2R,3R)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
The canonical SMILES for propyl (2R,3R)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate is CCCOC(=O)[C@@H]1c2cc(/C=C/C(=O)OCC)ccc2O[C@H]1c1ccc(O)cc1.
What is the InChIKey of propyl (2R,3R)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
The InChIKey is SQQBQUIWDYOBAZ-RTZJWORMSA-N. The full InChI is InChI=1S/C23H24O6/c1-3-13-28-23(26)21-18-14-15(6-12-20(25)27-4-2)5-11-19(18)29-22(21)16-7-9-17(24)10-8-16/h5-12,14,21-22,24H,3-4,13H2,1-2H3/b12-6+/t21-,22+/m1/s1.
What are the key properties of propyl (2R,3R)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
propyl (2R,3R)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2R,3R)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 172814685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).