(E)-1-(4-bromophenyl)-3-(5-methoxy-2-methylanilino)prop-2-en-1-one

C17H16BrNO2 — CID 51045775

IUPAC(E)-1-(4-bromophenyl)-3-(5-methoxy-2-methylanilino)prop-2-en-1-one
SMILESCOc1ccc(C)c(N/C=C/C(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C17H16BrNO2/c1-12-3-8-15(21-2)11-16(12)19-10-9-17(20)13-4-6-14(18)7-5-13/h3-11,19H,1-2H3/b10-9+
InChIKeyPPZUWJDITUUIHF-MDZDMXLPSA-N
MW346.22 g/mol
LogP4.57
Rot. Bonds5

About (E)-1-(4-bromophenyl)-3-(5-methoxy-2-methylanilino)prop-2-en-1-one

(E)-1-(4-bromophenyl)-3-(5-methoxy-2-methylanilino)prop-2-en-1-one (PubChem CID 51045775) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-(5-methoxy-2-methylanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-(5-methoxy-2-methylanilino)prop-2-en-1-one
PubChem CID51045775
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name(E)-1-(4-bromophenyl)-3-(5-methoxy-2-methylanilino)prop-2-en-1-one
SMILESCOc1ccc(C)c(N/C=C/C(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C17H16BrNO2/c1-12-3-8-15(21-2)11-16(12)19-10-9-17(20)13-4-6-14(18)7-5-13/h3-11,19H,1-2H3/b10-9+
InChIKeyPPZUWJDITUUIHF-MDZDMXLPSA-N
XLogP4.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-3-(2,5-dimethylanilino)prop-2-en-1-one
CID 2917145
3-(5-chloro-2-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 799053
(Z)-1-(4-methoxyphenyl)-3-(2-methyl-5-nitroanilino)prop-2-en-1-one
CID 18531457
1-(4-bromophenyl)-3-(2-methylanilino)prop-2-en-1-one
CID 799106
(E)-3-(2-chloro-5-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 27013706
(E)-3-(4-chloro-2-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 6188155
(E)-1-(4-tert-butylphenyl)-3-(2,5-dimethoxyanilino)prop-2-en-1-one
CID 139030217
(E)-3-(3-chloro-4-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 6025582
3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 818487
1-(4-methoxyphenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one
CID 2851012
3-(2-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 758643
1-(4-bromophenyl)-3-(2-ethyl-5-methylanilino)prop-2-en-1-one
CID 171157213

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-3-(5-methoxy-2-methylanilino)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-(5-methoxy-2-methylanilino)prop-2-en-1-one (CID 51045775) is (E)-1-(4-bromophenyl)-3-(5-methoxy-2-methylanilino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-(5-methoxy-2-methylanilino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-(5-methoxy-2-methylanilino)prop-2-en-1-one is COc1ccc(C)c(N/C=C/C(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-(5-methoxy-2-methylanilino)prop-2-en-1-one?
The InChIKey is PPZUWJDITUUIHF-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H16BrNO2/c1-12-3-8-15(21-2)11-16(12)19-10-9-17(20)13-4-6-14(18)7-5-13/h3-11,19H,1-2H3/b10-9+.
What are the key properties of (E)-1-(4-bromophenyl)-3-(5-methoxy-2-methylanilino)prop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-(5-methoxy-2-methylanilino)prop-2-en-1-one has a molecular weight of 346.22 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-(5-methoxy-2-methylanilino)prop-2-en-1-one is sourced from PubChem (CID 51045775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).