1-(4-methoxy-1-benzofuran-5-yl)-3-phenylpropane-1,3-dione

C18H14O4 — CID 689051

IUPAC1-(4-methoxy-1-benzofuran-5-yl)-3-phenylpropane-1,3-dione
SMILESCOc1c(C(=O)CC(=O)c2ccccc2)ccc2occc12
InChIInChI=1S/C18H14O4/c1-21-18-13(7-8-17-14(18)9-10-22-17)16(20)11-15(19)12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyXTLSKKJNOIMMBK-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.90
Rot. Bonds5

About 1-(4-methoxy-1-benzofuran-5-yl)-3-phenylpropane-1,3-dione

1-(4-methoxy-1-benzofuran-5-yl)-3-phenylpropane-1,3-dione (PubChem CID 689051) has the molecular formula C18H14O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 1-(4-methoxy-1-benzofuran-5-yl)-3-phenylpropane-1,3-dione.

Molecular Properties

Compound Name1-(4-methoxy-1-benzofuran-5-yl)-3-phenylpropane-1,3-dione
PubChem CID689051
Molecular FormulaC18H14O4
Molecular Weight294.31 g/mol
Exact Mass294.09
IUPAC Name1-(4-methoxy-1-benzofuran-5-yl)-3-phenylpropane-1,3-dione
SMILESCOc1c(C(=O)CC(=O)c2ccccc2)ccc2occc12
InChIInChI=1S/C18H14O4/c1-21-18-13(7-8-17-14(18)9-10-22-17)16(20)11-15(19)12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyXTLSKKJNOIMMBK-UHFFFAOYSA-N
XLogP3.90
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3-methoxyfuro[2,3-e][1]benzofuran-2-yl)-phenylmethanone
CID 42607786
1-(2-hydroxy-4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 11414548
3-(1,3-benzodioxol-5-yl)-3-methoxy-1-(4-methoxy-1-benzofuran-5-yl)propan-1-one
CID 15160710
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
1-(3,5-dimethoxyphenyl)-3-phenylpropane-1,3-dione
CID 91159329
1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-3-(2-hydroxyphenyl)propane-1,3-dione
CID 10354535
2-phenyl-1-(2,3,4-trimethoxyphenyl)ethanone
CID 14284964
1-(6-methoxy-2-pyridinyl)-3-phenylpropane-1,3-dione
CID 156773654
4-(1-methoxynaphthalen-2-yl)-4-oxobutanoic acid
CID 19782206
N-(2-methoxyphenyl)-3-oxo-3-phenylpropanamide
CID 7079
(E)-3,4-dimethyl-1,6-diphenylhex-3-ene-1,6-dione
CID 175490390

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-1-benzofuran-5-yl)-3-phenylpropane-1,3-dione?
The IUPAC name of 1-(4-methoxy-1-benzofuran-5-yl)-3-phenylpropane-1,3-dione (CID 689051) is 1-(4-methoxy-1-benzofuran-5-yl)-3-phenylpropane-1,3-dione.
What is the SMILES notation for 1-(4-methoxy-1-benzofuran-5-yl)-3-phenylpropane-1,3-dione?
The canonical SMILES for 1-(4-methoxy-1-benzofuran-5-yl)-3-phenylpropane-1,3-dione is COc1c(C(=O)CC(=O)c2ccccc2)ccc2occc12.
What is the InChIKey of 1-(4-methoxy-1-benzofuran-5-yl)-3-phenylpropane-1,3-dione?
The InChIKey is XTLSKKJNOIMMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O4/c1-21-18-13(7-8-17-14(18)9-10-22-17)16(20)11-15(19)12-5-3-2-4-6-12/h2-10H,11H2,1H3.
What are the key properties of 1-(4-methoxy-1-benzofuran-5-yl)-3-phenylpropane-1,3-dione?
1-(4-methoxy-1-benzofuran-5-yl)-3-phenylpropane-1,3-dione has a molecular weight of 294.31 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-1-benzofuran-5-yl)-3-phenylpropane-1,3-dione is sourced from PubChem (CID 689051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).