(E)-3-ethoxy-3-methoxy-1-(4-methoxyphenyl)prop-2-en-1-one

C13H16O4 — CID 59487970

IUPAC(E)-3-ethoxy-3-methoxy-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCCO/C(=C/C(=O)c1ccc(OC)cc1)OC
InChIInChI=1S/C13H16O4/c1-4-17-13(16-3)9-12(14)10-5-7-11(15-2)8-6-10/h5-9H,4H2,1-3H3/b13-9+
InChIKeyNOGYJYODOUTOFL-UKTHLTGXSA-N
MW236.27 g/mol
LogP2.40
Rot. Bonds6

About (E)-3-ethoxy-3-methoxy-1-(4-methoxyphenyl)prop-2-en-1-one

(E)-3-ethoxy-3-methoxy-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 59487970) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (E)-3-ethoxy-3-methoxy-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-ethoxy-3-methoxy-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID59487970
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(E)-3-ethoxy-3-methoxy-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCCO/C(=C/C(=O)c1ccc(OC)cc1)OC
InChIInChI=1S/C13H16O4/c1-4-17-13(16-3)9-12(14)10-5-7-11(15-2)8-6-10/h5-9H,4H2,1-3H3/b13-9+
InChIKeyNOGYJYODOUTOFL-UKTHLTGXSA-N
XLogP2.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-cyano-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 13295310
ethyl 3,4-bis(4-methoxyphenyl)but-3-enoate
CID 67000278
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
3,3-dibromo-1-(4-methoxyphenyl)prop-2-en-1-one
CID 135039822
ethyl 5,5-bis(4-methoxyphenyl)-3-oxopent-4-enoate
CID 13200807
(E)-3-(4-methoxyphenyl)-1-phenylpent-2-en-1-one
CID 135075979
3-(4-ethoxyanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 2917325
ethyl 2-[3,3-bis(4-methoxyphenyl)prop-2-enoylamino]acetate
CID 57250494
ethyl 3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 85223132
ethyl (Z)-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 10967969
1,5-bis(4-methoxyphenyl)-3-methylsulfanylpent-2-ene-1,5-dione
CID 1037208
ethyl (E)-3-amino-3-(4-methoxyanilino)prop-2-enoate
CID 737874

Frequently Asked Questions

What is the IUPAC name of (E)-3-ethoxy-3-methoxy-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-ethoxy-3-methoxy-1-(4-methoxyphenyl)prop-2-en-1-one (CID 59487970) is (E)-3-ethoxy-3-methoxy-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-ethoxy-3-methoxy-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-ethoxy-3-methoxy-1-(4-methoxyphenyl)prop-2-en-1-one is CCO/C(=C/C(=O)c1ccc(OC)cc1)OC.
What is the InChIKey of (E)-3-ethoxy-3-methoxy-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is NOGYJYODOUTOFL-UKTHLTGXSA-N. The full InChI is InChI=1S/C13H16O4/c1-4-17-13(16-3)9-12(14)10-5-7-11(15-2)8-6-10/h5-9H,4H2,1-3H3/b13-9+.
What are the key properties of (E)-3-ethoxy-3-methoxy-1-(4-methoxyphenyl)prop-2-en-1-one?
(E)-3-ethoxy-3-methoxy-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 236.27 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethoxy-3-methoxy-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 59487970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).