[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate

C18H15BrClNO3 — CID 4187834

IUPAC[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate
SMILESCC(OC(=O)C=Cc1ccc(Cl)cc1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C18H15BrClNO3/c1-12(18(23)21-16-9-5-14(19)6-10-16)24-17(22)11-4-13-2-7-15(20)8-3-13/h2-12H,1H3,(H,21,23)
InChIKeyMOQKWMXKJITZKT-UHFFFAOYSA-N
MW408.68 g/mol
LogP4.69
Rot. Bonds5

About [1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate

[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate (PubChem CID 4187834) has the molecular formula C18H15BrClNO3 and a molecular weight of 408.68 g/mol. Its IUPAC name is [1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate
PubChem CID4187834
Molecular FormulaC18H15BrClNO3
Molecular Weight408.68 g/mol
Exact Mass406.99
IUPAC Name[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate
SMILESCC(OC(=O)C=Cc1ccc(Cl)cc1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C18H15BrClNO3/c1-12(18(23)21-16-9-5-14(19)6-10-16)24-17(22)11-4-13-2-7-15(20)8-3-13/h2-12H,1H3,(H,21,23)
InChIKeyMOQKWMXKJITZKT-UHFFFAOYSA-N
XLogP4.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.68
LogP ≤ 54.69
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

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7486392
[1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 18274579
(1-anilino-1-oxopropan-2-yl) 3-(4-chlorophenyl)prop-2-enoate
CID 4092648
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882958
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 4108023
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)prop-2-enoate
CID 4003551
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2101542
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7486502
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868011
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 8673311
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953080
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7709593

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate (CID 4187834) is [1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate is CC(OC(=O)C=Cc1ccc(Cl)cc1)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of [1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is MOQKWMXKJITZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClNO3/c1-12(18(23)21-16-9-5-14(19)6-10-16)24-17(22)11-4-13-2-7-15(20)8-3-13/h2-12H,1H3,(H,21,23).
What are the key properties of [1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate?
[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 408.68 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 4187834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).