diethyl (Z)-2-(2-bromoanilino)-3-butylbut-2-enedioate

C18H24BrNO4 — CID 67577969

IUPACdiethyl (Z)-2-(2-bromoanilino)-3-butylbut-2-enedioate
SMILESCCCC/C(C(=O)OCC)=C(/Nc1ccccc1Br)C(=O)OCC
InChIInChI=1S/C18H24BrNO4/c1-4-7-10-13(17(21)23-5-2)16(18(22)24-6-3)20-15-12-9-8-11-14(15)19/h8-9,11-12,20H,4-7,10H2,1-3H3/b16-13-
InChIKeyDRWPQADWVXPVPM-SSZFMOIBSA-N
MW398.30 g/mol
LogP4.43
Rot. Bonds9

About diethyl (Z)-2-(2-bromoanilino)-3-butylbut-2-enedioate

diethyl (Z)-2-(2-bromoanilino)-3-butylbut-2-enedioate (PubChem CID 67577969) has the molecular formula C18H24BrNO4 and a molecular weight of 398.30 g/mol. Its IUPAC name is diethyl (Z)-2-(2-bromoanilino)-3-butylbut-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-(2-bromoanilino)-3-butylbut-2-enedioate
PubChem CID67577969
Molecular FormulaC18H24BrNO4
Molecular Weight398.30 g/mol
Exact Mass397.09
IUPAC Namediethyl (Z)-2-(2-bromoanilino)-3-butylbut-2-enedioate
SMILESCCCC/C(C(=O)OCC)=C(/Nc1ccccc1Br)C(=O)OCC
InChIInChI=1S/C18H24BrNO4/c1-4-7-10-13(17(21)23-5-2)16(18(22)24-6-3)20-15-12-9-8-11-14(15)19/h8-9,11-12,20H,4-7,10H2,1-3H3/b16-13-
InChIKeyDRWPQADWVXPVPM-SSZFMOIBSA-N
XLogP4.43
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl (Z)-2-(2-bromoanilino)-3-butylbut-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

Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-(2-bromoanilino)-3-butylbut-2-enedioate?
The IUPAC name of diethyl (Z)-2-(2-bromoanilino)-3-butylbut-2-enedioate (CID 67577969) is diethyl (Z)-2-(2-bromoanilino)-3-butylbut-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-(2-bromoanilino)-3-butylbut-2-enedioate?
The canonical SMILES for diethyl (Z)-2-(2-bromoanilino)-3-butylbut-2-enedioate is CCCC/C(C(=O)OCC)=C(/Nc1ccccc1Br)C(=O)OCC.
What is the InChIKey of diethyl (Z)-2-(2-bromoanilino)-3-butylbut-2-enedioate?
The InChIKey is DRWPQADWVXPVPM-SSZFMOIBSA-N. The full InChI is InChI=1S/C18H24BrNO4/c1-4-7-10-13(17(21)23-5-2)16(18(22)24-6-3)20-15-12-9-8-11-14(15)19/h8-9,11-12,20H,4-7,10H2,1-3H3/b16-13-.
What are the key properties of diethyl (Z)-2-(2-bromoanilino)-3-butylbut-2-enedioate?
diethyl (Z)-2-(2-bromoanilino)-3-butylbut-2-enedioate has a molecular weight of 398.30 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-(2-bromoanilino)-3-butylbut-2-enedioate is sourced from PubChem (CID 67577969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).