7-[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)prop-2-enoxy]-3,4-dimethylchromen-2-one

C20H20O5 — CID 11382228

IUPAC7-[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)prop-2-enoxy]-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(OC/C=C/C3=CC(=O)C(C)(C)O3)cc2oc1=O
InChIInChI=1S/C20H20O5/c1-12-13(2)19(22)24-17-10-14(7-8-16(12)17)23-9-5-6-15-11-18(21)20(3,4)25-15/h5-8,10-11H,9H2,1-4H3/b6-5+
InChIKeyYBJSUOSSLURUTL-AATRIKPKSA-N
MW340.38 g/mol
LogP3.61
Rot. Bonds4

About 7-[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)prop-2-enoxy]-3,4-dimethylchromen-2-one

7-[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)prop-2-enoxy]-3,4-dimethylchromen-2-one (PubChem CID 11382228) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is 7-[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)prop-2-enoxy]-3,4-dimethylchromen-2-one.

Molecular Properties

Compound Name7-[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)prop-2-enoxy]-3,4-dimethylchromen-2-one
PubChem CID11382228
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name7-[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)prop-2-enoxy]-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(OC/C=C/C3=CC(=O)C(C)(C)O3)cc2oc1=O
InChIInChI=1S/C20H20O5/c1-12-13(2)19(22)24-17-10-14(7-8-16(12)17)23-9-5-6-15-11-18(21)20(3,4)25-15/h5-8,10-11H,9H2,1-4H3/b6-5+
InChIKeyYBJSUOSSLURUTL-AATRIKPKSA-N
XLogP3.61
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)prop-2-enoxy]-3-methylchromen-2-one
CID 10064939
2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetaldehyde
CID 11148965
tert-butyl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 883280
3,4-dimethyl-7-(2-phenoxyethoxy)chromen-2-one
CID 11843295
propan-2-yl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 882841
2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N,N-diethylacetamide
CID 770841
12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl propanoate
CID 164597251
7-ethoxy-4-methyl-3-[(Z)-prop-1-enyl]chromen-2-one
CID 163502914
7-[(2-fluorophenyl)methoxy]-3,4-dimethylchromen-2-one
CID 744840
2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide
CID 4901618
7-ethoxy-4-methyl-2-oxochromene-3-carboxylic acid
CID 102547088
8-(3-fluoro-4-methyl-2-oxochromen-7-yl)oxyoctyl propanoate
CID 164597371

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)prop-2-enoxy]-3,4-dimethylchromen-2-one?
The IUPAC name of 7-[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)prop-2-enoxy]-3,4-dimethylchromen-2-one (CID 11382228) is 7-[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)prop-2-enoxy]-3,4-dimethylchromen-2-one.
What is the SMILES notation for 7-[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)prop-2-enoxy]-3,4-dimethylchromen-2-one?
The canonical SMILES for 7-[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)prop-2-enoxy]-3,4-dimethylchromen-2-one is Cc1c(C)c2ccc(OC/C=C/C3=CC(=O)C(C)(C)O3)cc2oc1=O.
What is the InChIKey of 7-[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)prop-2-enoxy]-3,4-dimethylchromen-2-one?
The InChIKey is YBJSUOSSLURUTL-AATRIKPKSA-N. The full InChI is InChI=1S/C20H20O5/c1-12-13(2)19(22)24-17-10-14(7-8-16(12)17)23-9-5-6-15-11-18(21)20(3,4)25-15/h5-8,10-11H,9H2,1-4H3/b6-5+.
What are the key properties of 7-[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)prop-2-enoxy]-3,4-dimethylchromen-2-one?
7-[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)prop-2-enoxy]-3,4-dimethylchromen-2-one has a molecular weight of 340.38 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)prop-2-enoxy]-3,4-dimethylchromen-2-one is sourced from PubChem (CID 11382228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).