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

C19H18O5 — CID 122398178

IUPAC(E)-1-[(2S)-2,4-dimethoxy-2,3-dihydro-1-benzofuran-7-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(O)cc2)c2c1C[C@@H](OC)O2
InChIInChI=1S/C19H18O5/c1-22-17-10-8-14(19-15(17)11-18(23-2)24-19)16(21)9-5-12-3-6-13(20)7-4-12/h3-10,18,20H,11H2,1-2H3/b9-5+/t18-/m0/s1
InChIKeyAYHFYGCYKFGXEH-YXOJNZSOSA-N
MW326.35 g/mol
LogP3.20
Rot. Bonds5

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

(E)-1-[(2S)-2,4-dimethoxy-2,3-dihydro-1-benzofuran-7-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 122398178) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is (E)-1-[(2S)-2,4-dimethoxy-2,3-dihydro-1-benzofuran-7-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2S)-2,4-dimethoxy-2,3-dihydro-1-benzofuran-7-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID122398178
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name(E)-1-[(2S)-2,4-dimethoxy-2,3-dihydro-1-benzofuran-7-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(O)cc2)c2c1C[C@@H](OC)O2
InChIInChI=1S/C19H18O5/c1-22-17-10-8-14(19-15(17)11-18(23-2)24-19)16(21)9-5-12-3-6-13(20)7-4-12/h3-10,18,20H,11H2,1-2H3/b9-5+/t18-/m0/s1
InChIKeyAYHFYGCYKFGXEH-YXOJNZSOSA-N
XLogP3.20
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
(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)-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
(Z)-1-(2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92529821
1-[(2S,3R)-2-(3,5-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-3-phenylprop-2-en-1-one
CID 162982166
1-[(2R,3S)-2-(3,5-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-3-phenylprop-2-en-1-one
CID 162982165
(E)-1-[2-hydroxy-4-methoxy-3-[(2-methoxy-3,3,5-trimethylthian-4-yl)methyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 142960816
1-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 25861
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-en-1-one
CID 146223495

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2S)-2,4-dimethoxy-2,3-dihydro-1-benzofuran-7-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(2S)-2,4-dimethoxy-2,3-dihydro-1-benzofuran-7-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one (CID 122398178) is (E)-1-[(2S)-2,4-dimethoxy-2,3-dihydro-1-benzofuran-7-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(2S)-2,4-dimethoxy-2,3-dihydro-1-benzofuran-7-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(2S)-2,4-dimethoxy-2,3-dihydro-1-benzofuran-7-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c2c1C[C@@H](OC)O2.
What is the InChIKey of (E)-1-[(2S)-2,4-dimethoxy-2,3-dihydro-1-benzofuran-7-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is AYHFYGCYKFGXEH-YXOJNZSOSA-N. The full InChI is InChI=1S/C19H18O5/c1-22-17-10-8-14(19-15(17)11-18(23-2)24-19)16(21)9-5-12-3-6-13(20)7-4-12/h3-10,18,20H,11H2,1-2H3/b9-5+/t18-/m0/s1.
What are the key properties of (E)-1-[(2S)-2,4-dimethoxy-2,3-dihydro-1-benzofuran-7-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
(E)-1-[(2S)-2,4-dimethoxy-2,3-dihydro-1-benzofuran-7-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 326.35 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2S)-2,4-dimethoxy-2,3-dihydro-1-benzofuran-7-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 122398178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).