(E)-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one

C22H22O5 — CID 8831038

IUPAC(E)-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCCc1c(C(=O)/C=C/c2cc(OC)c(O)c(OC)c2)oc2ccc(C)cc12
InChIInChI=1S/C22H22O5/c1-5-15-16-10-13(2)6-9-18(16)27-22(15)17(23)8-7-14-11-19(25-3)21(24)20(12-14)26-4/h6-12,24H,5H2,1-4H3/b8-7+
InChIKeyGKJYEYRBYPZCKS-BQYQJAHWSA-N
MW366.41 g/mol
LogP4.92
Rot. Bonds6

About (E)-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one

(E)-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 8831038) has the molecular formula C22H22O5 and a molecular weight of 366.41 g/mol. Its IUPAC name is (E)-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
PubChem CID8831038
Molecular FormulaC22H22O5
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Name(E)-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCCc1c(C(=O)/C=C/c2cc(OC)c(O)c(OC)c2)oc2ccc(C)cc12
InChIInChI=1S/C22H22O5/c1-5-15-16-10-13(2)6-9-18(16)27-22(15)17(23)8-7-14-11-19(25-3)21(24)20(12-14)26-4/h6-12,24H,5H2,1-4H3/b8-7+
InChIKeyGKJYEYRBYPZCKS-BQYQJAHWSA-N
XLogP4.92
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 54.92
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

(E)-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 51431106
ethyl 3-ethyl-5-methyl-1-benzofuran-2-carboxylate
CID 138539367
2-[4-[(E)-3-(3-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 8831061
2,6-dimethoxy-4-[(E)-2-(4-methylphenyl)ethenyl]phenol
CID 101267278
(1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 73438577
(E)-1-(2,6-difluorophenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 8853497
(1E,4E)-1-(4-hydroxy-3-methoxy-5-methylphenyl)hepta-1,4-dien-3-one
CID 146846078
(E)-1-(2,5-difluorophenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 8832369
sodium (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 139662068
(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 101389941
(E)-1-(2,4-dimethoxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 8832774
3-hydroxy-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-2-methoxy-5,6-dimethylbenzoic acid
CID 87118330

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one (CID 8831038) is (E)-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one is CCc1c(C(=O)/C=C/c2cc(OC)c(O)c(OC)c2)oc2ccc(C)cc12.
What is the InChIKey of (E)-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is GKJYEYRBYPZCKS-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H22O5/c1-5-15-16-10-13(2)6-9-18(16)27-22(15)17(23)8-7-14-11-19(25-3)21(24)20(12-14)26-4/h6-12,24H,5H2,1-4H3/b8-7+.
What are the key properties of (E)-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one?
(E)-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 366.41 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 8831038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).