(E)-3-[4-(2-methoxyphenoxy)anilino]-1-(5-methylfuran-2-yl)prop-2-en-1-one

C21H19NO4 — CID 2192905

IUPAC(E)-3-[4-(2-methoxyphenoxy)anilino]-1-(5-methylfuran-2-yl)prop-2-en-1-one
SMILESCOc1ccccc1Oc1ccc(N/C=C/C(=O)c2ccc(C)o2)cc1
InChIInChI=1S/C21H19NO4/c1-15-7-12-19(25-15)18(23)13-14-22-16-8-10-17(11-9-16)26-21-6-4-3-5-20(21)24-2/h3-14,22H,1-2H3/b14-13+
InChIKeyKZPWELGYZKUCBV-BUHFOSPRSA-N
MW349.39 g/mol
LogP5.20
Rot. Bonds7

About (E)-3-[4-(2-methoxyphenoxy)anilino]-1-(5-methylfuran-2-yl)prop-2-en-1-one

(E)-3-[4-(2-methoxyphenoxy)anilino]-1-(5-methylfuran-2-yl)prop-2-en-1-one (PubChem CID 2192905) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is (E)-3-[4-(2-methoxyphenoxy)anilino]-1-(5-methylfuran-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(2-methoxyphenoxy)anilino]-1-(5-methylfuran-2-yl)prop-2-en-1-one
PubChem CID2192905
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name(E)-3-[4-(2-methoxyphenoxy)anilino]-1-(5-methylfuran-2-yl)prop-2-en-1-one
SMILESCOc1ccccc1Oc1ccc(N/C=C/C(=O)c2ccc(C)o2)cc1
InChIInChI=1S/C21H19NO4/c1-15-7-12-19(25-15)18(23)13-14-22-16-8-10-17(11-9-16)26-21-6-4-3-5-20(21)24-2/h3-14,22H,1-2H3/b14-13+
InChIKeyKZPWELGYZKUCBV-BUHFOSPRSA-N
XLogP5.20
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.39
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-methoxyphenoxy)anilino]-1-(5-methylfuran-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(2-methoxyphenoxy)anilino]-1-(5-methylfuran-2-yl)prop-2-en-1-one (CID 2192905) is (E)-3-[4-(2-methoxyphenoxy)anilino]-1-(5-methylfuran-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(2-methoxyphenoxy)anilino]-1-(5-methylfuran-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(2-methoxyphenoxy)anilino]-1-(5-methylfuran-2-yl)prop-2-en-1-one is COc1ccccc1Oc1ccc(N/C=C/C(=O)c2ccc(C)o2)cc1.
What is the InChIKey of (E)-3-[4-(2-methoxyphenoxy)anilino]-1-(5-methylfuran-2-yl)prop-2-en-1-one?
The InChIKey is KZPWELGYZKUCBV-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H19NO4/c1-15-7-12-19(25-15)18(23)13-14-22-16-8-10-17(11-9-16)26-21-6-4-3-5-20(21)24-2/h3-14,22H,1-2H3/b14-13+.
What are the key properties of (E)-3-[4-(2-methoxyphenoxy)anilino]-1-(5-methylfuran-2-yl)prop-2-en-1-one?
(E)-3-[4-(2-methoxyphenoxy)anilino]-1-(5-methylfuran-2-yl)prop-2-en-1-one has a molecular weight of 349.39 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-methoxyphenoxy)anilino]-1-(5-methylfuran-2-yl)prop-2-en-1-one is sourced from PubChem (CID 2192905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).