(4-bromophenyl)-[4-[[2-[[ethyl(methyl)amino]methyl]cyclopropyl]methoxy]phenyl]methanone;(E)-but-2-enedioic acid

C25H28BrNO6 — CID 18434284

IUPAC(4-bromophenyl)-[4-[[2-[[ethyl(methyl)amino]methyl]cyclopropyl]methoxy]phenyl]methanone;(E)-but-2-enedioic acid
SMILESCCN(C)CC1CC1COc1ccc(C(=O)c2ccc(Br)cc2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H24BrNO2.C4H4O4/c1-3-23(2)13-17-12-18(17)14-25-20-10-6-16(7-11-20)21(24)15-4-8-19(22)9-5-15;5-3(6)1-2-4(7)8/h4-11,17-18H,3,12-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyUGXGQURPBUUECD-WLHGVMLRSA-N
MW518.40 g/mol
LogP4.36
Rot. Bonds10

About (4-bromophenyl)-[4-[[2-[[ethyl(methyl)amino]methyl]cyclopropyl]methoxy]phenyl]methanone;(E)-but-2-enedioic acid

(4-bromophenyl)-[4-[[2-[[ethyl(methyl)amino]methyl]cyclopropyl]methoxy]phenyl]methanone;(E)-but-2-enedioic acid (PubChem CID 18434284) has the molecular formula C25H28BrNO6 and a molecular weight of 518.40 g/mol. Its IUPAC name is (4-bromophenyl)-[4-[[2-[[ethyl(methyl)amino]methyl]cyclopropyl]methoxy]phenyl]methanone;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name(4-bromophenyl)-[4-[[2-[[ethyl(methyl)amino]methyl]cyclopropyl]methoxy]phenyl]methanone;(E)-but-2-enedioic acid
PubChem CID18434284
Molecular FormulaC25H28BrNO6
Molecular Weight518.40 g/mol
Exact Mass517.11
IUPAC Name(4-bromophenyl)-[4-[[2-[[ethyl(methyl)amino]methyl]cyclopropyl]methoxy]phenyl]methanone;(E)-but-2-enedioic acid
SMILESCCN(C)CC1CC1COc1ccc(C(=O)c2ccc(Br)cc2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H24BrNO2.C4H4O4/c1-3-23(2)13-17-12-18(17)14-25-20-10-6-16(7-11-20)21(24)15-4-8-19(22)9-5-15;5-3(6)1-2-4(7)8/h4-11,17-18H,3,12-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyUGXGQURPBUUECD-WLHGVMLRSA-N
XLogP4.36
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.40
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-bromophenyl)-[4-[[2-[[ethyl(methyl)amino]methyl]cyclopropyl]methoxy]phenyl]methanone;(E)-but-2-enedioic acid 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 (4-bromophenyl)-[4-[[2-[[ethyl(methyl)amino]methyl]cyclopropyl]methoxy]phenyl]methanone;(E)-but-2-enedioic acid?
The IUPAC name of (4-bromophenyl)-[4-[[2-[[ethyl(methyl)amino]methyl]cyclopropyl]methoxy]phenyl]methanone;(E)-but-2-enedioic acid (CID 18434284) is (4-bromophenyl)-[4-[[2-[[ethyl(methyl)amino]methyl]cyclopropyl]methoxy]phenyl]methanone;(E)-but-2-enedioic acid.
What is the SMILES notation for (4-bromophenyl)-[4-[[2-[[ethyl(methyl)amino]methyl]cyclopropyl]methoxy]phenyl]methanone;(E)-but-2-enedioic acid?
The canonical SMILES for (4-bromophenyl)-[4-[[2-[[ethyl(methyl)amino]methyl]cyclopropyl]methoxy]phenyl]methanone;(E)-but-2-enedioic acid is CCN(C)CC1CC1COc1ccc(C(=O)c2ccc(Br)cc2)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (4-bromophenyl)-[4-[[2-[[ethyl(methyl)amino]methyl]cyclopropyl]methoxy]phenyl]methanone;(E)-but-2-enedioic acid?
The InChIKey is UGXGQURPBUUECD-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H24BrNO2.C4H4O4/c1-3-23(2)13-17-12-18(17)14-25-20-10-6-16(7-11-20)21(24)15-4-8-19(22)9-5-15;5-3(6)1-2-4(7)8/h4-11,17-18H,3,12-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (4-bromophenyl)-[4-[[2-[[ethyl(methyl)amino]methyl]cyclopropyl]methoxy]phenyl]methanone;(E)-but-2-enedioic acid?
(4-bromophenyl)-[4-[[2-[[ethyl(methyl)amino]methyl]cyclopropyl]methoxy]phenyl]methanone;(E)-but-2-enedioic acid has a molecular weight of 518.40 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[4-[[2-[[ethyl(methyl)amino]methyl]cyclopropyl]methoxy]phenyl]methanone;(E)-but-2-enedioic acid is sourced from PubChem (CID 18434284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).