(Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)pent-2-en-1-one

C18H18BrNO2 — CID 5438972

IUPAC(Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)pent-2-en-1-one
SMILESCC/C(=C/C(=O)c1ccc(Br)cc1)Nc1ccc(OC)cc1
InChIInChI=1S/C18H18BrNO2/c1-3-15(20-16-8-10-17(22-2)11-9-16)12-18(21)13-4-6-14(19)7-5-13/h4-12,20H,3H2,1-2H3/b15-12-
InChIKeyZLONITMVPGFRFV-QINSGFPZSA-N
MW360.25 g/mol
LogP5.05
Rot. Bonds6

About (Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)pent-2-en-1-one

(Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)pent-2-en-1-one (PubChem CID 5438972) has the molecular formula C18H18BrNO2 and a molecular weight of 360.25 g/mol. Its IUPAC name is (Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)pent-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)pent-2-en-1-one
PubChem CID5438972
Molecular FormulaC18H18BrNO2
Molecular Weight360.25 g/mol
Exact Mass359.05
IUPAC Name(Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)pent-2-en-1-one
SMILESCC/C(=C/C(=O)c1ccc(Br)cc1)Nc1ccc(OC)cc1
InChIInChI=1S/C18H18BrNO2/c1-3-15(20-16-8-10-17(22-2)11-9-16)12-18(21)13-4-6-14(19)7-5-13/h4-12,20H,3H2,1-2H3/b15-12-
InChIKeyZLONITMVPGFRFV-QINSGFPZSA-N
XLogP5.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.25
LogP ≤ 55.05
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

3-(4-methoxyanilino)-1-phenylpent-2-en-1-one
CID 3777683
(Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)but-2-en-1-one
CID 5408042
N-(4-bromophenyl)-4-[(4-methoxybenzoyl)amino]benzamide
CID 2214535
3-(4-ethoxyanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 2917325
(E)-1-(4-bromophenyl)-3-[4-(3-methoxyphenoxy)anilino]but-2-en-1-one
CID 126104122
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)-3-(4-hydroxyanilino)-1-pyridin-4-ylpent-2-en-1-one
CID 5346383
3,3-dibromo-1-(4-methoxyphenyl)prop-2-en-1-one
CID 135039822
3,5-dibromo-N-(4-methoxyphenyl)benzamide
CID 114023535
(4-bromophenyl)-(4-methoxyphenyl)methanone
CID 794333
2-(4-methoxyanilino)-1,4-bis(4-methylphenyl)but-2-ene-1,4-dione
CID 3726588

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)pent-2-en-1-one?
The IUPAC name of (Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)pent-2-en-1-one (CID 5438972) is (Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)pent-2-en-1-one.
What is the SMILES notation for (Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)pent-2-en-1-one?
The canonical SMILES for (Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)pent-2-en-1-one is CC/C(=C/C(=O)c1ccc(Br)cc1)Nc1ccc(OC)cc1.
What is the InChIKey of (Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)pent-2-en-1-one?
The InChIKey is ZLONITMVPGFRFV-QINSGFPZSA-N. The full InChI is InChI=1S/C18H18BrNO2/c1-3-15(20-16-8-10-17(22-2)11-9-16)12-18(21)13-4-6-14(19)7-5-13/h4-12,20H,3H2,1-2H3/b15-12-.
What are the key properties of (Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)pent-2-en-1-one?
(Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)pent-2-en-1-one has a molecular weight of 360.25 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)pent-2-en-1-one is sourced from PubChem (CID 5438972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).