3-(4-ethoxyanilino)-1-(4-methoxyphenyl)but-2-en-1-one

C19H21NO3 — CID 2917325

IUPAC3-(4-ethoxyanilino)-1-(4-methoxyphenyl)but-2-en-1-one
SMILESCCOc1ccc(NC(C)=CC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C19H21NO3/c1-4-23-18-11-7-16(8-12-18)20-14(2)13-19(21)15-5-9-17(22-3)10-6-15/h5-13,20H,4H2,1-3H3
InChIKeyKWBDGVONORVVHU-UHFFFAOYSA-N
MW311.38 g/mol
LogP4.29
Rot. Bonds7

About 3-(4-ethoxyanilino)-1-(4-methoxyphenyl)but-2-en-1-one

3-(4-ethoxyanilino)-1-(4-methoxyphenyl)but-2-en-1-one (PubChem CID 2917325) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-(4-ethoxyanilino)-1-(4-methoxyphenyl)but-2-en-1-one.

Molecular Properties

Compound Name3-(4-ethoxyanilino)-1-(4-methoxyphenyl)but-2-en-1-one
PubChem CID2917325
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name3-(4-ethoxyanilino)-1-(4-methoxyphenyl)but-2-en-1-one
SMILESCCOc1ccc(NC(C)=CC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C19H21NO3/c1-4-23-18-11-7-16(8-12-18)20-14(2)13-19(21)15-5-9-17(22-3)10-6-15/h5-13,20H,4H2,1-3H3
InChIKeyKWBDGVONORVVHU-UHFFFAOYSA-N
XLogP4.29
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-(4-ethoxyanilino)but-2-en-1-one
CID 799424
3-(4-chloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 799198
1-(4-chlorophenyl)-3-(4-methoxyanilino)but-2-en-1-one
CID 799452
(Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)but-2-en-1-one
CID 5408042
(E)-3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 5408001
ethyl (Z)-3-(4-methoxyanilino)but-2-enoate
CID 5394780
N-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-2,4-dioxobutanamide
CID 126458118
3-(4-ethoxyanilino)-N-(4-hydroxyphenyl)but-2-enethioamide
CID 23933863
N-(4-acetylphenyl)-N'-(4-ethoxyphenyl)oxamide
CID 108514413
(Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)pent-2-en-1-one
CID 5438972
1-(4-ethoxyphenyl)-3-[(4-methoxybenzoyl)amino]thiourea
CID 5174149
(E)-1-(4-bromophenyl)-3-[4-(3-methoxyphenoxy)anilino]but-2-en-1-one
CID 126104122

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyanilino)-1-(4-methoxyphenyl)but-2-en-1-one?
The IUPAC name of 3-(4-ethoxyanilino)-1-(4-methoxyphenyl)but-2-en-1-one (CID 2917325) is 3-(4-ethoxyanilino)-1-(4-methoxyphenyl)but-2-en-1-one.
What is the SMILES notation for 3-(4-ethoxyanilino)-1-(4-methoxyphenyl)but-2-en-1-one?
The canonical SMILES for 3-(4-ethoxyanilino)-1-(4-methoxyphenyl)but-2-en-1-one is CCOc1ccc(NC(C)=CC(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-(4-ethoxyanilino)-1-(4-methoxyphenyl)but-2-en-1-one?
The InChIKey is KWBDGVONORVVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-4-23-18-11-7-16(8-12-18)20-14(2)13-19(21)15-5-9-17(22-3)10-6-15/h5-13,20H,4H2,1-3H3.
What are the key properties of 3-(4-ethoxyanilino)-1-(4-methoxyphenyl)but-2-en-1-one?
3-(4-ethoxyanilino)-1-(4-methoxyphenyl)but-2-en-1-one has a molecular weight of 311.38 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyanilino)-1-(4-methoxyphenyl)but-2-en-1-one is sourced from PubChem (CID 2917325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).