3-[3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione

C18H18O6 — CID 3289051

IUPAC3-[3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
SMILESCCOc1cc(C=CC(=O)C2C(=O)C=C(C)OC2=O)ccc1OC
InChIInChI=1S/C18H18O6/c1-4-23-16-10-12(6-8-15(16)22-3)5-7-13(19)17-14(20)9-11(2)24-18(17)21/h5-10,17H,4H2,1-3H3
InChIKeyRFEVITWRTKVCHT-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.32
Rot. Bonds6

About 3-[3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione

3-[3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione (PubChem CID 3289051) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is 3-[3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione.

Molecular Properties

Compound Name3-[3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
PubChem CID3289051
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name3-[3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
SMILESCCOc1cc(C=CC(=O)C2C(=O)C=C(C)OC2=O)ccc1OC
InChIInChI=1S/C18H18O6/c1-4-23-16-10-12(6-8-15(16)22-3)5-7-13(19)17-14(20)9-11(2)24-18(17)21/h5-10,17H,4H2,1-3H3
InChIKeyRFEVITWRTKVCHT-UHFFFAOYSA-N
XLogP2.32
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
CID 6173988
3-[(E)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
CID 42998254
(3R)-3-[(Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
CID 94189174
3-[(E)-3-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]prop-2-enoyl]-6-methylpyran-2,4-dione
CID 42913300
3-(3-ethoxy-4-methoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 102603194
3-(3,4-diethoxyphenyl)prop-2-enamide
CID 75266278
3-(3,4-diethoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 102603198
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 9241050
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide
CID 9493413
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl chloride
CID 82042141
hexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 91155822
4-[[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide
CID 134052092

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione?
The IUPAC name of 3-[3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione (CID 3289051) is 3-[3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione.
What is the SMILES notation for 3-[3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione?
The canonical SMILES for 3-[3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione is CCOc1cc(C=CC(=O)C2C(=O)C=C(C)OC2=O)ccc1OC.
What is the InChIKey of 3-[3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione?
The InChIKey is RFEVITWRTKVCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6/c1-4-23-16-10-12(6-8-15(16)22-3)5-7-13(19)17-14(20)9-11(2)24-18(17)21/h5-10,17H,4H2,1-3H3.
What are the key properties of 3-[3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione?
3-[3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione has a molecular weight of 330.34 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione is sourced from PubChem (CID 3289051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).