3-(4-hydroxyphenyl)-1-[(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one

C21H22O5 — CID 162885380

IUPAC3-(4-hydroxyphenyl)-1-[(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2ccc(O)cc2)c2c1C[C@@H](C(C)(C)O)O2
InChIInChI=1S/C21H22O5/c1-21(2,24)19-12-16-18(25-3)11-9-15(20(16)26-19)17(23)10-6-13-4-7-14(22)8-5-13/h4-11,19,22,24H,12H2,1-3H3/t19-/m0/s1
InChIKeyDVMVNDJIBYYIFF-IBGZPJMESA-N
MW354.40 g/mol
LogP3.37
Rot. Bonds5

About 3-(4-hydroxyphenyl)-1-[(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one

3-(4-hydroxyphenyl)-1-[(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one (PubChem CID 162885380) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-1-[(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-1-[(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one
PubChem CID162885380
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name3-(4-hydroxyphenyl)-1-[(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2ccc(O)cc2)c2c1C[C@@H](C(C)(C)O)O2
InChIInChI=1S/C21H22O5/c1-21(2,24)19-12-16-18(25-3)11-9-15(20(16)26-19)17(23)10-6-13-4-7-14(22)8-5-13/h4-11,19,22,24H,12H2,1-3H3/t19-/m0/s1
InChIKeyDVMVNDJIBYYIFF-IBGZPJMESA-N
XLogP3.37
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[(2S)-2,4-dimethoxy-2,3-dihydro-1-benzofuran-7-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 122398178
(E)-1-(3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 6479089
1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 25201046
(E)-1-[3,4-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 101096065
(E)-3-(4-hydroxyphenyl)-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
CID 39366987
(E)-1-(4-hydroxy-2-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 143338501
1-[2,4-dimethoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 141105091
(2E)-2-[(4-hydroxyphenyl)methylidene]-7-(2-hydroxypropan-2-yl)-4-methoxy-6,7-dihydrofuro[3,2-g][1]benzofuran-3-one
CID 77106238
1-[2-hydroxy-5-[3-hydroxy-4-[3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 163103777
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
CID 7948022
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-en-1-one
CID 146223495
(Z)-1-(2-hydroxy-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 92908968

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-1-[(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one?
The IUPAC name of 3-(4-hydroxyphenyl)-1-[(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one (CID 162885380) is 3-(4-hydroxyphenyl)-1-[(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(4-hydroxyphenyl)-1-[(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one?
The canonical SMILES for 3-(4-hydroxyphenyl)-1-[(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one is COc1ccc(C(=O)C=Cc2ccc(O)cc2)c2c1C[C@@H](C(C)(C)O)O2.
What is the InChIKey of 3-(4-hydroxyphenyl)-1-[(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one?
The InChIKey is DVMVNDJIBYYIFF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22O5/c1-21(2,24)19-12-16-18(25-3)11-9-15(20(16)26-19)17(23)10-6-13-4-7-14(22)8-5-13/h4-11,19,22,24H,12H2,1-3H3/t19-/m0/s1.
What are the key properties of 3-(4-hydroxyphenyl)-1-[(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one?
3-(4-hydroxyphenyl)-1-[(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one has a molecular weight of 354.40 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-1-[(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one is sourced from PubChem (CID 162885380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).