4-O-[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-O-ethyl but-2-enedioate

C15H16BrNO5 — CID 5200911

IUPAC4-O-[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-O-ethyl but-2-enedioate
SMILESCCOC(=O)C=CC(=O)OCC(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C15H16BrNO5/c1-3-21-14(19)6-7-15(20)22-9-13(18)17-11-4-5-12(16)10(2)8-11/h4-8H,3,9H2,1-2H3,(H,17,18)
InChIKeyGRUMBJVEXZCCCE-UHFFFAOYSA-N
MW370.20 g/mol
LogP2.36
Rot. Bonds6

About 4-O-[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-O-ethyl but-2-enedioate

4-O-[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-O-ethyl but-2-enedioate (PubChem CID 5200911) has the molecular formula C15H16BrNO5 and a molecular weight of 370.20 g/mol. Its IUPAC name is 4-O-[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-O-ethyl but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-O-ethyl but-2-enedioate
PubChem CID5200911
Molecular FormulaC15H16BrNO5
Molecular Weight370.20 g/mol
Exact Mass369.02
IUPAC Name4-O-[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-O-ethyl but-2-enedioate
SMILESCCOC(=O)C=CC(=O)OCC(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C15H16BrNO5/c1-3-21-14(19)6-7-15(20)22-9-13(18)17-11-4-5-12(16)10(2)8-11/h4-8H,3,9H2,1-2H3,(H,17,18)
InChIKeyGRUMBJVEXZCCCE-UHFFFAOYSA-N
XLogP2.36
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.20
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-O-[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-O-ethyl but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-bromo-4-methylanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7699265
4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851828
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 71954149
4-O-[2-(4-acetylanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851838
[2-(3-bromo-4-methylanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 7779268
1-O-ethyl 4-O-[2-(4-methoxycarbonylanilino)-2-oxoethyl] (E)-but-2-enedioate
CID 7851825
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate
CID 17258289
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 4234915
N-(4-bromo-3-methylphenyl)-2-(2-hydroxyethoxy)acetamide
CID 110678339
4-amino-N-(4-bromo-3-methylphenyl)butanamide
CID 22692281
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2430405
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate
CID 17261560

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-O-ethyl but-2-enedioate?
The IUPAC name of 4-O-[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-O-ethyl but-2-enedioate (CID 5200911) is 4-O-[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-O-ethyl but-2-enedioate.
What is the SMILES notation for 4-O-[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-O-ethyl but-2-enedioate?
The canonical SMILES for 4-O-[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-O-ethyl but-2-enedioate is CCOC(=O)C=CC(=O)OCC(=O)Nc1ccc(Br)c(C)c1.
What is the InChIKey of 4-O-[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-O-ethyl but-2-enedioate?
The InChIKey is GRUMBJVEXZCCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO5/c1-3-21-14(19)6-7-15(20)22-9-13(18)17-11-4-5-12(16)10(2)8-11/h4-8H,3,9H2,1-2H3,(H,17,18).
What are the key properties of 4-O-[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-O-ethyl but-2-enedioate?
4-O-[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-O-ethyl but-2-enedioate has a molecular weight of 370.20 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-O-ethyl but-2-enedioate is sourced from PubChem (CID 5200911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).