propan-2-yl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-oxo-3-propoxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate

C24H26O6 — CID 172731774

IUPACpropan-2-yl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-oxo-3-propoxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
SMILESCCCOC(=O)/C=C/c1ccc2c(c1)[C@H](C(=O)OC(C)C)[C@@H](c1ccc(O)cc1)O2
InChIInChI=1S/C24H26O6/c1-4-13-28-21(26)12-6-16-5-11-20-19(14-16)22(24(27)29-15(2)3)23(30-20)17-7-9-18(25)10-8-17/h5-12,14-15,22-23,25H,4,13H2,1-3H3/b12-6+/t22-,23+/m0/s1
InChIKeyHWWNYGKIOSVDDJ-JROBSYGQSA-N
MW410.47 g/mol
LogP4.53
Rot. Bonds7

About propan-2-yl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-oxo-3-propoxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate

propan-2-yl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-oxo-3-propoxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate (PubChem CID 172731774) has the molecular formula C24H26O6 and a molecular weight of 410.47 g/mol. Its IUPAC name is propan-2-yl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-oxo-3-propoxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-oxo-3-propoxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
PubChem CID172731774
Molecular FormulaC24H26O6
Molecular Weight410.47 g/mol
Exact Mass410.17
IUPAC Namepropan-2-yl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-oxo-3-propoxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
SMILESCCCOC(=O)/C=C/c1ccc2c(c1)[C@H](C(=O)OC(C)C)[C@@H](c1ccc(O)cc1)O2
InChIInChI=1S/C24H26O6/c1-4-13-28-21(26)12-6-16-5-11-20-19(14-16)22(24(27)29-15(2)3)23(30-20)17-7-9-18(25)10-8-17/h5-12,14-15,22-23,25H,4,13H2,1-3H3/b12-6+/t22-,23+/m0/s1
InChIKeyHWWNYGKIOSVDDJ-JROBSYGQSA-N
XLogP4.53
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propan-2-yl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-oxo-3-propoxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(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
propan-2-yl (2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 162643581
tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;(E)-3-[(2R,3R)-2-(4-hydroxyphenyl)-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid;methyl (2R,3R)-5-[(E)-8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-oxooct-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 161178107
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
octadecyl 2-(3-hydroxy-5-methoxyphenyl)-7-methoxy-5-(3-octadecoxy-3-oxoprop-1-enyl)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 162891325

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-oxo-3-propoxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate?
The IUPAC name of 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) is propan-2-yl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-oxo-3-propoxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for propan-2-yl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-oxo-3-propoxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate?
The canonical SMILES for propan-2-yl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-oxo-3-propoxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate is CCCOC(=O)/C=C/c1ccc2c(c1)[C@H](C(=O)OC(C)C)[C@@H](c1ccc(O)cc1)O2.
What is the InChIKey of propan-2-yl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-oxo-3-propoxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate?
The InChIKey is HWWNYGKIOSVDDJ-JROBSYGQSA-N. The full InChI is InChI=1S/C24H26O6/c1-4-13-28-21(26)12-6-16-5-11-20-19(14-16)22(24(27)29-15(2)3)23(30-20)17-7-9-18(25)10-8-17/h5-12,14-15,22-23,25H,4,13H2,1-3H3/b12-6+/t22-,23+/m0/s1.
What are the key properties of propan-2-yl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-oxo-3-propoxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate?
propan-2-yl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-oxo-3-propoxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-oxo-3-propoxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 172731774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).