(E)-1-(2,5-dimethoxyphenyl)-3-(4-methoxyanilino)but-2-en-1-one

C19H21NO4 — CID 5416106

IUPAC(E)-1-(2,5-dimethoxyphenyl)-3-(4-methoxyanilino)but-2-en-1-one
SMILESCOc1ccc(N/C(C)=C/C(=O)c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C19H21NO4/c1-13(20-14-5-7-15(22-2)8-6-14)11-18(21)17-12-16(23-3)9-10-19(17)24-4/h5-12,20H,1-4H3/b13-11+
InChIKeyLNBIACLWRGPHOJ-ACCUITESSA-N
MW327.38 g/mol
LogP3.91
Rot. Bonds7

About (E)-1-(2,5-dimethoxyphenyl)-3-(4-methoxyanilino)but-2-en-1-one

(E)-1-(2,5-dimethoxyphenyl)-3-(4-methoxyanilino)but-2-en-1-one (PubChem CID 5416106) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (E)-1-(2,5-dimethoxyphenyl)-3-(4-methoxyanilino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,5-dimethoxyphenyl)-3-(4-methoxyanilino)but-2-en-1-one
PubChem CID5416106
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(E)-1-(2,5-dimethoxyphenyl)-3-(4-methoxyanilino)but-2-en-1-one
SMILESCOc1ccc(N/C(C)=C/C(=O)c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C19H21NO4/c1-13(20-14-5-7-15(22-2)8-6-14)11-18(21)17-12-16(23-3)9-10-19(17)24-4/h5-12,20H,1-4H3/b13-11+
InChIKeyLNBIACLWRGPHOJ-ACCUITESSA-N
XLogP3.91
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.91
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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Related Compounds

1-(2,5-dimethoxyphenyl)-3-methylbut-2-en-1-one
CID 14222811
2,5-dimethoxy-N-(4-methoxyphenyl)benzamide
CID 8574615
N-[4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 54182720
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
2-chloro-N-[4-[(5-chloro-2-methoxybenzoyl)amino]phenyl]-5-methoxybenzamide
CID 4077998
N-(4-hydroxyphenyl)-2,5-dimethoxybenzamide
CID 48824493
methyl (E)-3-(2,5-dimethoxyphenyl)but-2-enoate
CID 140902716
3-(4-ethoxyanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 2917325
(E)-3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 5408001
4-(2,5-dimethoxyphenyl)-4-hydroxy-N-(4-methylphenyl)-2-oxobut-3-enamide
CID 158950005

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,5-dimethoxyphenyl)-3-(4-methoxyanilino)but-2-en-1-one?
The IUPAC name of (E)-1-(2,5-dimethoxyphenyl)-3-(4-methoxyanilino)but-2-en-1-one (CID 5416106) is (E)-1-(2,5-dimethoxyphenyl)-3-(4-methoxyanilino)but-2-en-1-one.
What is the SMILES notation for (E)-1-(2,5-dimethoxyphenyl)-3-(4-methoxyanilino)but-2-en-1-one?
The canonical SMILES for (E)-1-(2,5-dimethoxyphenyl)-3-(4-methoxyanilino)but-2-en-1-one is COc1ccc(N/C(C)=C/C(=O)c2cc(OC)ccc2OC)cc1.
What is the InChIKey of (E)-1-(2,5-dimethoxyphenyl)-3-(4-methoxyanilino)but-2-en-1-one?
The InChIKey is LNBIACLWRGPHOJ-ACCUITESSA-N. The full InChI is InChI=1S/C19H21NO4/c1-13(20-14-5-7-15(22-2)8-6-14)11-18(21)17-12-16(23-3)9-10-19(17)24-4/h5-12,20H,1-4H3/b13-11+.
What are the key properties of (E)-1-(2,5-dimethoxyphenyl)-3-(4-methoxyanilino)but-2-en-1-one?
(E)-1-(2,5-dimethoxyphenyl)-3-(4-methoxyanilino)but-2-en-1-one has a molecular weight of 327.38 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,5-dimethoxyphenyl)-3-(4-methoxyanilino)but-2-en-1-one is sourced from PubChem (CID 5416106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).