(1E,6E)-1-[2-bromo-5-[2-(dimethylamino)ethoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

C23H24BrNO4 — CID 44538542

IUPAC(1E,6E)-1-[2-bromo-5-[2-(dimethylamino)ethoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCN(C)CCOc1ccc(Br)c(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)c1
InChIInChI=1S/C23H24BrNO4/c1-25(2)13-14-29-22-11-12-23(24)18(15-22)6-10-21(28)16-20(27)9-5-17-3-7-19(26)8-4-17/h3-12,15,26H,13-14,16H2,1-2H3/b9-5+,10-6+
InChIKeyMGBWAELVRVXCHC-NXZHAISVSA-N
MW458.35 g/mol
LogP4.35
Rot. Bonds10

About (1E,6E)-1-[2-bromo-5-[2-(dimethylamino)ethoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

(1E,6E)-1-[2-bromo-5-[2-(dimethylamino)ethoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 44538542) has the molecular formula C23H24BrNO4 and a molecular weight of 458.35 g/mol. Its IUPAC name is (1E,6E)-1-[2-bromo-5-[2-(dimethylamino)ethoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1-[2-bromo-5-[2-(dimethylamino)ethoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID44538542
Molecular FormulaC23H24BrNO4
Molecular Weight458.35 g/mol
Exact Mass457.09
IUPAC Name(1E,6E)-1-[2-bromo-5-[2-(dimethylamino)ethoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCN(C)CCOc1ccc(Br)c(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)c1
InChIInChI=1S/C23H24BrNO4/c1-25(2)13-14-29-22-11-12-23(24)18(15-22)6-10-21(28)16-20(27)9-5-17-3-7-19(26)8-4-17/h3-12,15,26H,13-14,16H2,1-2H3/b9-5+,10-6+
InChIKeyMGBWAELVRVXCHC-NXZHAISVSA-N
XLogP4.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1E,6E)-1-[2-bromo-5-[2-(dimethylamino)ethoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione 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

1-[4-[3-(dimethylamino)propoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554617
2-bromo-5-[2-(dimethylamino)ethoxy]benzaldehyde;2-bromo-5-hydroxybenzaldehyde;2-chloro-N,N-dimethylethanamine
CID 160902617
1-[2-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-7-(4-hydroxyphenyl)hept-1-ene-3,5-dione
CID 67106329
1-(2-hydroxy-4-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68553838
(E)-3-[2-bromo-5-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid
CID 115514453
(1E,6E)-1-(2-amino-5-phenylmethoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67106833
(1E,6E)-1-(3,5-dihydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551560
tert-butyl 3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate
CID 69301263
1-(2-bromo-3-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67106615
3-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]phenyl]prop-2-enoic acid
CID 76951172
1-[5-[(4-tert-butylphenyl)methoxy]-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67107191
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;(4-hydroxyphenyl)-phenylmethanone
CID 159812426

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1-[2-bromo-5-[2-(dimethylamino)ethoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1-[2-bromo-5-[2-(dimethylamino)ethoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione (CID 44538542) is (1E,6E)-1-[2-bromo-5-[2-(dimethylamino)ethoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1-[2-bromo-5-[2-(dimethylamino)ethoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1-[2-bromo-5-[2-(dimethylamino)ethoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione is CN(C)CCOc1ccc(Br)c(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)c1.
What is the InChIKey of (1E,6E)-1-[2-bromo-5-[2-(dimethylamino)ethoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is MGBWAELVRVXCHC-NXZHAISVSA-N. The full InChI is InChI=1S/C23H24BrNO4/c1-25(2)13-14-29-22-11-12-23(24)18(15-22)6-10-21(28)16-20(27)9-5-17-3-7-19(26)8-4-17/h3-12,15,26H,13-14,16H2,1-2H3/b9-5+,10-6+.
What are the key properties of (1E,6E)-1-[2-bromo-5-[2-(dimethylamino)ethoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
(1E,6E)-1-[2-bromo-5-[2-(dimethylamino)ethoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 458.35 g/mol, XLogP of 4.35, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1-[2-bromo-5-[2-(dimethylamino)ethoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 44538542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).