(E)-1-(4-bromophenyl)-3-[4-(3-methoxyphenoxy)anilino]but-2-en-1-one

C23H20BrNO3 — CID 126104122

IUPAC(E)-1-(4-bromophenyl)-3-[4-(3-methoxyphenoxy)anilino]but-2-en-1-one
SMILESCOc1cccc(Oc2ccc(N/C(C)=C/C(=O)c3ccc(Br)cc3)cc2)c1
InChIInChI=1S/C23H20BrNO3/c1-16(14-23(26)17-6-8-18(24)9-7-17)25-19-10-12-20(13-11-19)28-22-5-3-4-21(15-22)27-2/h3-15,25H,1-2H3/b16-14+
InChIKeyOLIVQEZNISDZRD-JQIJEIRASA-N
MW438.32 g/mol
LogP6.45
Rot. Bonds7

About (E)-1-(4-bromophenyl)-3-[4-(3-methoxyphenoxy)anilino]but-2-en-1-one

(E)-1-(4-bromophenyl)-3-[4-(3-methoxyphenoxy)anilino]but-2-en-1-one (PubChem CID 126104122) has the molecular formula C23H20BrNO3 and a molecular weight of 438.32 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-[4-(3-methoxyphenoxy)anilino]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-[4-(3-methoxyphenoxy)anilino]but-2-en-1-one
PubChem CID126104122
Molecular FormulaC23H20BrNO3
Molecular Weight438.32 g/mol
Exact Mass437.06
IUPAC Name(E)-1-(4-bromophenyl)-3-[4-(3-methoxyphenoxy)anilino]but-2-en-1-one
SMILESCOc1cccc(Oc2ccc(N/C(C)=C/C(=O)c3ccc(Br)cc3)cc2)c1
InChIInChI=1S/C23H20BrNO3/c1-16(14-23(26)17-6-8-18(24)9-7-17)25-19-10-12-20(13-11-19)28-22-5-3-4-21(15-22)27-2/h3-15,25H,1-2H3/b16-14+
InChIKeyOLIVQEZNISDZRD-JQIJEIRASA-N
XLogP6.45
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.32
LogP ≤ 56.45
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

(Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)but-2-en-1-one
CID 5408042
4-[[4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid
CID 977756
1-(4-chlorophenyl)-3-(4-methoxyanilino)but-2-en-1-one
CID 799452
(E)-3-(3-bromoanilino)-1-(4-bromophenyl)but-2-en-1-one
CID 39346840
3-(4-chloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 799198
4-[[4-(4-bromophenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid
CID 1276376
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
(E)-1-(4-chlorophenyl)-3-[4-(3-methoxyphenoxy)anilino]prop-2-en-1-one
CID 6306090
(Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)pent-2-en-1-one
CID 5438972
(E)-3-(3-bromo-4-chloroanilino)-1-(4-bromophenyl)but-2-en-1-one
CID 39346904
(Z)-N-(4-bromophenyl)-4-hydroxy-4-(3-methoxyphenyl)-2-oxobut-3-enamide
CID 46248684

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-3-[4-(3-methoxyphenoxy)anilino]but-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-[4-(3-methoxyphenoxy)anilino]but-2-en-1-one (CID 126104122) is (E)-1-(4-bromophenyl)-3-[4-(3-methoxyphenoxy)anilino]but-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-[4-(3-methoxyphenoxy)anilino]but-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-[4-(3-methoxyphenoxy)anilino]but-2-en-1-one is COc1cccc(Oc2ccc(N/C(C)=C/C(=O)c3ccc(Br)cc3)cc2)c1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-[4-(3-methoxyphenoxy)anilino]but-2-en-1-one?
The InChIKey is OLIVQEZNISDZRD-JQIJEIRASA-N. The full InChI is InChI=1S/C23H20BrNO3/c1-16(14-23(26)17-6-8-18(24)9-7-17)25-19-10-12-20(13-11-19)28-22-5-3-4-21(15-22)27-2/h3-15,25H,1-2H3/b16-14+.
What are the key properties of (E)-1-(4-bromophenyl)-3-[4-(3-methoxyphenoxy)anilino]but-2-en-1-one?
(E)-1-(4-bromophenyl)-3-[4-(3-methoxyphenoxy)anilino]but-2-en-1-one has a molecular weight of 438.32 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-[4-(3-methoxyphenoxy)anilino]but-2-en-1-one is sourced from PubChem (CID 126104122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).