[2-(4-methoxyanilino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate

C18H16BrNO4 — CID 3527896

IUPAC[2-(4-methoxyanilino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate
SMILESCOc1ccc(NC(=O)COC(=O)C=Cc2cccc(Br)c2)cc1
InChIInChI=1S/C18H16BrNO4/c1-23-16-8-6-15(7-9-16)20-17(21)12-24-18(22)10-5-13-3-2-4-14(19)11-13/h2-11H,12H2,1H3,(H,20,21)
InChIKeyXYHICEXKVDVAKR-UHFFFAOYSA-N
MW390.23 g/mol
LogP3.65
Rot. Bonds6

About [2-(4-methoxyanilino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate

[2-(4-methoxyanilino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate (PubChem CID 3527896) has the molecular formula C18H16BrNO4 and a molecular weight of 390.23 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate
PubChem CID3527896
Molecular FormulaC18H16BrNO4
Molecular Weight390.23 g/mol
Exact Mass389.03
IUPAC Name[2-(4-methoxyanilino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate
SMILESCOc1ccc(NC(=O)COC(=O)C=Cc2cccc(Br)c2)cc1
InChIInChI=1S/C18H16BrNO4/c1-23-16-8-6-15(7-9-16)20-17(21)12-24-18(22)10-5-13-3-2-4-14(19)11-13/h2-11H,12H2,1H3,(H,20,21)
InChIKeyXYHICEXKVDVAKR-UHFFFAOYSA-N
XLogP3.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 53.65
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

[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543477
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2082816
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543449
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808472
[2-(3-methylanilino)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 71823238
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2548942
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808429
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 8663116
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808495
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509097
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2119601
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654147

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate?
The IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate (CID 3527896) is [2-(4-methoxyanilino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-methoxyanilino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate?
The canonical SMILES for [2-(4-methoxyanilino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate is COc1ccc(NC(=O)COC(=O)C=Cc2cccc(Br)c2)cc1.
What is the InChIKey of [2-(4-methoxyanilino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate?
The InChIKey is XYHICEXKVDVAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO4/c1-23-16-8-6-15(7-9-16)20-17(21)12-24-18(22)10-5-13-3-2-4-14(19)11-13/h2-11H,12H2,1H3,(H,20,21).
What are the key properties of [2-(4-methoxyanilino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate?
[2-(4-methoxyanilino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate has a molecular weight of 390.23 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 3527896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).