(E)-3-(4-ethoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C20H23NO5 — CID 2252951

IUPAC(E)-3-(4-ethoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(N/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C20H23NO5/c1-5-26-16-8-6-15(7-9-16)21-11-10-17(22)14-12-18(23-2)20(25-4)19(13-14)24-3/h6-13,21H,5H2,1-4H3/b11-10+
InChIKeyNSKYWNZVVQFHCC-ZHACJKMWSA-N
MW357.41 g/mol
LogP3.92
Rot. Bonds9

About (E)-3-(4-ethoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-3-(4-ethoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 2252951) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is (E)-3-(4-ethoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-ethoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID2252951
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name(E)-3-(4-ethoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(N/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C20H23NO5/c1-5-26-16-8-6-15(7-9-16)21-11-10-17(22)14-12-18(23-2)20(25-4)19(13-14)24-3/h6-13,21H,5H2,1-4H3/b11-10+
InChIKeyNSKYWNZVVQFHCC-ZHACJKMWSA-N
XLogP3.92
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-ethoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 2252951) is (E)-3-(4-ethoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-ethoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-ethoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is CCOc1ccc(N/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of (E)-3-(4-ethoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is NSKYWNZVVQFHCC-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H23NO5/c1-5-26-16-8-6-15(7-9-16)21-11-10-17(22)14-12-18(23-2)20(25-4)19(13-14)24-3/h6-13,21H,5H2,1-4H3/b11-10+.
What are the key properties of (E)-3-(4-ethoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-(4-ethoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 357.41 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 2252951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).