(2E,6E)-1-(4-bromophenyl)-2,6-dimethyl-8-[methyl(prop-2-enyl)amino]octa-2,6-dien-1-ol;(E)-but-2-enedioic acid

C24H32BrNO5 — CID 70160311

IUPAC(2E,6E)-1-(4-bromophenyl)-2,6-dimethyl-8-[methyl(prop-2-enyl)amino]octa-2,6-dien-1-ol;(E)-but-2-enedioic acid
SMILESC=CCN(C)C/C=C(\C)CC/C=C(\C)C(O)c1ccc(Br)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H28BrNO.C4H4O4/c1-5-14-22(4)15-13-16(2)7-6-8-17(3)20(23)18-9-11-19(21)12-10-18;5-3(6)1-2-4(7)8/h5,8-13,20,23H,1,6-7,14-15H2,2-4H3;1-2H,(H,5,6)(H,7,8)/b16-13+,17-8+;2-1+
InChIKeyKZNWQGBMIAUPPN-CFEZTNSMSA-N
MW494.43 g/mol
LogP4.98
Rot. Bonds11

About (2E,6E)-1-(4-bromophenyl)-2,6-dimethyl-8-[methyl(prop-2-enyl)amino]octa-2,6-dien-1-ol;(E)-but-2-enedioic acid

(2E,6E)-1-(4-bromophenyl)-2,6-dimethyl-8-[methyl(prop-2-enyl)amino]octa-2,6-dien-1-ol;(E)-but-2-enedioic acid (PubChem CID 70160311) has the molecular formula C24H32BrNO5 and a molecular weight of 494.43 g/mol. Its IUPAC name is (2E,6E)-1-(4-bromophenyl)-2,6-dimethyl-8-[methyl(prop-2-enyl)amino]octa-2,6-dien-1-ol;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name(2E,6E)-1-(4-bromophenyl)-2,6-dimethyl-8-[methyl(prop-2-enyl)amino]octa-2,6-dien-1-ol;(E)-but-2-enedioic acid
PubChem CID70160311
Molecular FormulaC24H32BrNO5
Molecular Weight494.43 g/mol
Exact Mass493.15
IUPAC Name(2E,6E)-1-(4-bromophenyl)-2,6-dimethyl-8-[methyl(prop-2-enyl)amino]octa-2,6-dien-1-ol;(E)-but-2-enedioic acid
SMILESC=CCN(C)C/C=C(\C)CC/C=C(\C)C(O)c1ccc(Br)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H28BrNO.C4H4O4/c1-5-14-22(4)15-13-16(2)7-6-8-17(3)20(23)18-9-11-19(21)12-10-18;5-3(6)1-2-4(7)8/h5,8-13,20,23H,1,6-7,14-15H2,2-4H3;1-2H,(H,5,6)(H,7,8)/b16-13+,17-8+;2-1+
InChIKeyKZNWQGBMIAUPPN-CFEZTNSMSA-N
XLogP4.98
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.43
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E,6E)-1-(4-bromophenyl)-2,6-dimethyl-8-[methyl(prop-2-enyl)amino]octa-2,6-dien-1-ol;(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 (2E,6E)-1-(4-bromophenyl)-2,6-dimethyl-8-[methyl(prop-2-enyl)amino]octa-2,6-dien-1-ol;(E)-but-2-enedioic acid?
The IUPAC name of (2E,6E)-1-(4-bromophenyl)-2,6-dimethyl-8-[methyl(prop-2-enyl)amino]octa-2,6-dien-1-ol;(E)-but-2-enedioic acid (CID 70160311) is (2E,6E)-1-(4-bromophenyl)-2,6-dimethyl-8-[methyl(prop-2-enyl)amino]octa-2,6-dien-1-ol;(E)-but-2-enedioic acid.
What is the SMILES notation for (2E,6E)-1-(4-bromophenyl)-2,6-dimethyl-8-[methyl(prop-2-enyl)amino]octa-2,6-dien-1-ol;(E)-but-2-enedioic acid?
The canonical SMILES for (2E,6E)-1-(4-bromophenyl)-2,6-dimethyl-8-[methyl(prop-2-enyl)amino]octa-2,6-dien-1-ol;(E)-but-2-enedioic acid is C=CCN(C)C/C=C(\C)CC/C=C(\C)C(O)c1ccc(Br)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (2E,6E)-1-(4-bromophenyl)-2,6-dimethyl-8-[methyl(prop-2-enyl)amino]octa-2,6-dien-1-ol;(E)-but-2-enedioic acid?
The InChIKey is KZNWQGBMIAUPPN-CFEZTNSMSA-N. The full InChI is InChI=1S/C20H28BrNO.C4H4O4/c1-5-14-22(4)15-13-16(2)7-6-8-17(3)20(23)18-9-11-19(21)12-10-18;5-3(6)1-2-4(7)8/h5,8-13,20,23H,1,6-7,14-15H2,2-4H3;1-2H,(H,5,6)(H,7,8)/b16-13+,17-8+;2-1+.
What are the key properties of (2E,6E)-1-(4-bromophenyl)-2,6-dimethyl-8-[methyl(prop-2-enyl)amino]octa-2,6-dien-1-ol;(E)-but-2-enedioic acid?
(2E,6E)-1-(4-bromophenyl)-2,6-dimethyl-8-[methyl(prop-2-enyl)amino]octa-2,6-dien-1-ol;(E)-but-2-enedioic acid has a molecular weight of 494.43 g/mol, XLogP of 4.98, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-1-(4-bromophenyl)-2,6-dimethyl-8-[methyl(prop-2-enyl)amino]octa-2,6-dien-1-ol;(E)-but-2-enedioic acid is sourced from PubChem (CID 70160311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).