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

C19H18O5 — CID 10064939

IUPAC7-[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)prop-2-enoxy]-3-methylchromen-2-one
SMILESCc1cc2ccc(OC/C=C/C3=CC(=O)C(C)(C)O3)cc2oc1=O
InChIInChI=1S/C19H18O5/c1-12-9-13-6-7-14(10-16(13)23-18(12)21)22-8-4-5-15-11-17(20)19(2,3)24-15/h4-7,9-11H,8H2,1-3H3/b5-4+
InChIKeyCHXMFWDKTPCGAG-SNAWJCMRSA-N
MW326.35 g/mol
LogP3.30
Rot. Bonds4

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

7-[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)prop-2-enoxy]-3-methylchromen-2-one (PubChem CID 10064939) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is 7-[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)prop-2-enoxy]-3-methylchromen-2-one.

Molecular Properties

Compound Name7-[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)prop-2-enoxy]-3-methylchromen-2-one
PubChem CID10064939
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name7-[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)prop-2-enoxy]-3-methylchromen-2-one
SMILESCc1cc2ccc(OC/C=C/C3=CC(=O)C(C)(C)O3)cc2oc1=O
InChIInChI=1S/C19H18O5/c1-12-9-13-6-7-14(10-16(13)23-18(12)21)22-8-4-5-15-11-17(20)19(2,3)24-15/h4-7,9-11H,8H2,1-3H3/b5-4+
InChIKeyCHXMFWDKTPCGAG-SNAWJCMRSA-N
XLogP3.30
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.30
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]-3,4-dimethylchromen-2-one
CID 11382228
3-phenyl-7-[(E)-3-phenylprop-2-enoxy]chromen-2-one
CID 2062832
3-methyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxy]chromen-2-one
CID 15066886
3-(4-chlorophenyl)-7-[(E)-3-phenylprop-2-enoxy]chromen-2-one
CID 2062762
3-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one
CID 1424918
7-[(E)-4-bromobut-2-enoxy]chromen-2-one
CID 58205921
7-ethoxy-3-(7-ethoxy-2-oxochromene-3-carbonyl)chromen-2-one
CID 139788868
3-methyl-7-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 18604813
7-[2-(3,4-dimethylphenoxy)ethoxy]chromen-2-one
CID 2384022
2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetaldehyde
CID 11148965
methyl-[(1S,5R)-3-(3-methyl-2-oxochromen-7-yl)oxy-8-azabicyclo[3.2.1]octan-8-yl]borinic acid
CID 87268989
trimethyl-[3-(3-methyl-2-oxochromen-7-yl)oxy-3-oxo-1-phenylprop-1-en-2-yl]azanium
CID 89388096

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)prop-2-enoxy]-3-methylchromen-2-one?
The IUPAC name of 7-[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)prop-2-enoxy]-3-methylchromen-2-one (CID 10064939) is 7-[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)prop-2-enoxy]-3-methylchromen-2-one.
What is the SMILES notation for 7-[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)prop-2-enoxy]-3-methylchromen-2-one?
The canonical SMILES for 7-[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)prop-2-enoxy]-3-methylchromen-2-one is Cc1cc2ccc(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-methylchromen-2-one?
The InChIKey is CHXMFWDKTPCGAG-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H18O5/c1-12-9-13-6-7-14(10-16(13)23-18(12)21)22-8-4-5-15-11-17(20)19(2,3)24-15/h4-7,9-11H,8H2,1-3H3/b5-4+.
What are the key properties of 7-[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)prop-2-enoxy]-3-methylchromen-2-one?
7-[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)prop-2-enoxy]-3-methylchromen-2-one has a molecular weight of 326.35 g/mol, XLogP of 3.30, 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-methylchromen-2-one is sourced from PubChem (CID 10064939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).