(E)-1-(4-amino-3-ethoxyphenyl)-2-bromo-3-(2,5-dimethoxyphenyl)prop-2-en-1-one

C19H20BrNO4 — CID 87978479

IUPAC(E)-1-(4-amino-3-ethoxyphenyl)-2-bromo-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCCOc1cc(C(=O)/C(Br)=C\c2cc(OC)ccc2OC)ccc1N
InChIInChI=1S/C19H20BrNO4/c1-4-25-18-11-12(5-7-16(18)21)19(22)15(20)10-13-9-14(23-2)6-8-17(13)24-3/h5-11H,4,21H2,1-3H3/b15-10+
InChIKeyZHFBXSGTNKCRNY-XNTDXEJSSA-N
MW406.28 g/mol
LogP4.30
Rot. Bonds7

About (E)-1-(4-amino-3-ethoxyphenyl)-2-bromo-3-(2,5-dimethoxyphenyl)prop-2-en-1-one

(E)-1-(4-amino-3-ethoxyphenyl)-2-bromo-3-(2,5-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 87978479) has the molecular formula C19H20BrNO4 and a molecular weight of 406.28 g/mol. Its IUPAC name is (E)-1-(4-amino-3-ethoxyphenyl)-2-bromo-3-(2,5-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-amino-3-ethoxyphenyl)-2-bromo-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
PubChem CID87978479
Molecular FormulaC19H20BrNO4
Molecular Weight406.28 g/mol
Exact Mass405.06
IUPAC Name(E)-1-(4-amino-3-ethoxyphenyl)-2-bromo-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCCOc1cc(C(=O)/C(Br)=C\c2cc(OC)ccc2OC)ccc1N
InChIInChI=1S/C19H20BrNO4/c1-4-25-18-11-12(5-7-16(18)21)19(22)15(20)10-13-9-14(23-2)6-8-17(13)24-3/h5-11H,4,21H2,1-3H3/b15-10+
InChIKeyZHFBXSGTNKCRNY-XNTDXEJSSA-N
XLogP4.30
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-(4-amino-3-ethoxyphenyl)-2-bromo-3-(2,5-dimethoxyphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 91497538
1-(4-amino-3-methoxyphenyl)-2-bromo-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 91462857
(E)-1-(4-amino-3-ethoxyphenyl)-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
CID 87978470
ethyl (E)-3-(2,5-dimethoxyphenyl)-2-methylprop-2-enoate
CID 10955965
1-(4-amino-3-ethoxyphenyl)-2-[(2,3,4,5-tetramethoxyphenyl)methylidene]butan-1-one
CID 90906099
1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
CID 126457801
2-ethoxy-4-(4-methoxyphenoxy)aniline
CID 63675944
(E)-1-(3-amino-4-ethoxyphenyl)-2-bromo-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 87978462
2-(2-amino-5-methoxyphenoxy)-N-ethyl-N-methylacetamide
CID 102702283
ethyl 2-(3-ethoxy-4-methoxyphenyl)-2-oxoacetate
CID 91657232
1,4-dimethoxy-2-[(E)-2-nitrobut-1-enyl]benzene
CID 55016919
1,4-bis(4-ethoxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione
CID 85391342

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-amino-3-ethoxyphenyl)-2-bromo-3-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-amino-3-ethoxyphenyl)-2-bromo-3-(2,5-dimethoxyphenyl)prop-2-en-1-one (CID 87978479) is (E)-1-(4-amino-3-ethoxyphenyl)-2-bromo-3-(2,5-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-amino-3-ethoxyphenyl)-2-bromo-3-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-amino-3-ethoxyphenyl)-2-bromo-3-(2,5-dimethoxyphenyl)prop-2-en-1-one is CCOc1cc(C(=O)/C(Br)=C\c2cc(OC)ccc2OC)ccc1N.
What is the InChIKey of (E)-1-(4-amino-3-ethoxyphenyl)-2-bromo-3-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is ZHFBXSGTNKCRNY-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H20BrNO4/c1-4-25-18-11-12(5-7-16(18)21)19(22)15(20)10-13-9-14(23-2)6-8-17(13)24-3/h5-11H,4,21H2,1-3H3/b15-10+.
What are the key properties of (E)-1-(4-amino-3-ethoxyphenyl)-2-bromo-3-(2,5-dimethoxyphenyl)prop-2-en-1-one?
(E)-1-(4-amino-3-ethoxyphenyl)-2-bromo-3-(2,5-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 406.28 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-amino-3-ethoxyphenyl)-2-bromo-3-(2,5-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 87978479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).