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

C22H22O6 — CID 172729846

IUPACpropyl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
SMILESCCCOC(=O)[C@H]1c2cc(/C=C/C(=O)OC)ccc2O[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C22H22O6/c1-3-12-27-22(25)20-17-13-14(5-11-19(24)26-2)4-10-18(17)28-21(20)15-6-8-16(23)9-7-15/h4-11,13,20-21,23H,3,12H2,1-2H3/b11-5+/t20-,21+/m0/s1
InChIKeyHQKQMZHWDTZHCP-FHOXLCKNSA-N
MW382.41 g/mol
LogP3.75
Rot. Bonds6

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

propyl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate (PubChem CID 172729846) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is propyl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namepropyl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
PubChem CID172729846
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Namepropyl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
SMILESCCCOC(=O)[C@H]1c2cc(/C=C/C(=O)OC)ccc2O[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C22H22O6/c1-3-12-27-22(25)20-17-13-14(5-11-19(24)26-2)4-10-18(17)28-21(20)15-6-8-16(23)9-7-15/h4-11,13,20-21,23H,3,12H2,1-2H3/b11-5+/t20-,21+/m0/s1
InChIKeyHQKQMZHWDTZHCP-FHOXLCKNSA-N
XLogP3.75
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propyl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-methoxy-3-oxoprop-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
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
methyl (2S,3S)-5-(3-methoxy-3-oxoprop-1-enyl)-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 66721905
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
(E)-4-[(2R,3R)-3-acetyl-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]but-3-en-2-one
CID 102581346
methyl 5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 24864116
methyl (2R,3R)-2-[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxyphenyl]-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 24962247
(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
methyl (2R,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 10715157
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

Frequently Asked Questions

What is the IUPAC name of propyl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate?
The IUPAC name of propyl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate (CID 172729846) is propyl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for propyl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate?
The canonical SMILES for propyl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate is CCCOC(=O)[C@H]1c2cc(/C=C/C(=O)OC)ccc2O[C@@H]1c1ccc(O)cc1.
What is the InChIKey of propyl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate?
The InChIKey is HQKQMZHWDTZHCP-FHOXLCKNSA-N. The full InChI is InChI=1S/C22H22O6/c1-3-12-27-22(25)20-17-13-14(5-11-19(24)26-2)4-10-18(17)28-21(20)15-6-8-16(23)9-7-15/h4-11,13,20-21,23H,3,12H2,1-2H3/b11-5+/t20-,21+/m0/s1.
What are the key properties of propyl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate?
propyl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate has a molecular weight of 382.41 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 172729846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).