(E)-3-(3,4-dimethoxyphenyl)-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one

C21H20O7 — CID 5348764

IUPAC(E)-3-(3,4-dimethoxyphenyl)-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2c(O)c(OC)c3occc3c2OC)cc1OC
InChIInChI=1S/C21H20O7/c1-24-15-8-6-12(11-16(15)25-2)5-7-14(22)17-18(23)21(27-4)20-13(9-10-28-20)19(17)26-3/h5-11,23H,1-4H3/b7-5+
InChIKeyVBHRTYFBLFRBHN-FNORWQNLSA-N
MW384.38 g/mol
LogP4.07
Rot. Bonds7

About (E)-3-(3,4-dimethoxyphenyl)-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one

(E)-3-(3,4-dimethoxyphenyl)-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one (PubChem CID 5348764) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one
PubChem CID5348764
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2c(O)c(OC)c3occc3c2OC)cc1OC
InChIInChI=1S/C21H20O7/c1-24-15-8-6-12(11-16(15)25-2)5-7-14(22)17-18(23)21(27-4)20-13(9-10-28-20)19(17)26-3/h5-11,23H,1-4H3/b7-5+
InChIKeyVBHRTYFBLFRBHN-FNORWQNLSA-N
XLogP4.07
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-pyridin-4-ylprop-2-en-1-one
CID 14470492
ethane;[3-[(E)-3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]phenyl] hydrogen sulfate
CID 142804053
difluoro-[3-[3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonic acid
CID 72625920
2-[3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]benzoic acid
CID 72625948
(E)-1-(4-hydroxy-6-methoxy-1-benzofuran-5-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 23251200
1-(4-hydroxy-6-methoxy-1-benzofuran-7-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 74033529
(E)-3-cycloheptyl-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one
CID 166738220
(E)-1-(2-hydroxy-3,4,5,6-tetramethoxyphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 143913926
(E)-1-(2,6-dimethoxy-4-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 89381683
3-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135405991
1-(2,4-dimethoxy-6-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 71963848
(Z)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 159272302

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one (CID 5348764) is (E)-3-(3,4-dimethoxyphenyl)-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2c(O)c(OC)c3occc3c2OC)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one?
The InChIKey is VBHRTYFBLFRBHN-FNORWQNLSA-N. The full InChI is InChI=1S/C21H20O7/c1-24-15-8-6-12(11-16(15)25-2)5-7-14(22)17-18(23)21(27-4)20-13(9-10-28-20)19(17)26-3/h5-11,23H,1-4H3/b7-5+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one?
(E)-3-(3,4-dimethoxyphenyl)-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one has a molecular weight of 384.38 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one is sourced from PubChem (CID 5348764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).