(1E)-1-(3-bromophenyl)-4-[(dimethylamino)methyl]-2-phenylpenta-1,4-dien-3-one

C20H20BrNO — CID 160784216

IUPAC(1E)-1-(3-bromophenyl)-4-[(dimethylamino)methyl]-2-phenylpenta-1,4-dien-3-one
SMILESC=C(CN(C)C)C(=O)/C(=C/c1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C20H20BrNO/c1-15(14-22(2)3)20(23)19(17-9-5-4-6-10-17)13-16-8-7-11-18(21)12-16/h4-13H,1,14H2,2-3H3/b19-13+
InChIKeyKSLRSCUWVCWGBD-CPNJWEJPSA-N
MW370.29 g/mol
LogP4.68
Rot. Bonds6

About (1E)-1-(3-bromophenyl)-4-[(dimethylamino)methyl]-2-phenylpenta-1,4-dien-3-one

(1E)-1-(3-bromophenyl)-4-[(dimethylamino)methyl]-2-phenylpenta-1,4-dien-3-one (PubChem CID 160784216) has the molecular formula C20H20BrNO and a molecular weight of 370.29 g/mol. Its IUPAC name is (1E)-1-(3-bromophenyl)-4-[(dimethylamino)methyl]-2-phenylpenta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E)-1-(3-bromophenyl)-4-[(dimethylamino)methyl]-2-phenylpenta-1,4-dien-3-one
PubChem CID160784216
Molecular FormulaC20H20BrNO
Molecular Weight370.29 g/mol
Exact Mass369.07
IUPAC Name(1E)-1-(3-bromophenyl)-4-[(dimethylamino)methyl]-2-phenylpenta-1,4-dien-3-one
SMILESC=C(CN(C)C)C(=O)/C(=C/c1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C20H20BrNO/c1-15(14-22(2)3)20(23)19(17-9-5-4-6-10-17)13-16-8-7-11-18(21)12-16/h4-13H,1,14H2,2-3H3/b19-13+
InChIKeyKSLRSCUWVCWGBD-CPNJWEJPSA-N
XLogP4.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1E)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one
CID 159016803
(1Z)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one
CID 159016802
(1E)-1-(3-chlorophenyl)-4-[(dimethylamino)methyl]-2-phenylpenta-1,4-dien-3-one
CID 160883901
(1Z)-4-[[benzyl(methyl)amino]methyl]-1-(3-bromophenyl)-2-phenylpenta-1,4-dien-3-one;(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-bromophenyl)-2-phenylpenta-1,4-dien-3-one;(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-fluorophenyl)-2-phenylpenta-1,4-dien-3-one;(1Z)-4-[[benzyl(methyl)amino]methyl]-1-(3-methylphenyl)-2-phenylpenta-1,4-dien-3-one;tetrahydrochloride
CID 165077538
(1Z)-4-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-2-phenylpenta-1,4-dien-3-one
CID 160883905
(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-methylphenyl)-2-phenylpenta-1,4-dien-3-one
CID 161334450
2,4-bis(3-bromophenyl)-1,5-diphenylpenta-1,4-dien-3-one
CID 156774836
(1E)-4-[[benzyl(methyl)amino]methyl]-1,2-diphenylpenta-1,4-dien-3-one;hydrochloride
CID 162328423
4-[(dimethylamino)methyl]-1-(furan-2-yl)-2-phenylpenta-1,4-dien-3-one
CID 159016801
(1Z)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one;(1E)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one;4-[(dimethylamino)methyl]-1-(furan-2-yl)-2-phenylpenta-1,4-dien-3-one;(1Z)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)-2-phenylpenta-1,4-dien-3-one;bis((1E)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)-2-phenylpenta-1,4-dien-3-one);(1Z)-4-[(dimethylamino)methyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one;heptahydrochloride
CID 159016800
(E)-N-(3-bromophenyl)-2,3-diphenylprop-2-enamide
CID 19170307
(2Z)-2-[(3-bromophenyl)methylidene]butanoic acid
CID 88925191

Frequently Asked Questions

What is the IUPAC name of (1E)-1-(3-bromophenyl)-4-[(dimethylamino)methyl]-2-phenylpenta-1,4-dien-3-one?
The IUPAC name of (1E)-1-(3-bromophenyl)-4-[(dimethylamino)methyl]-2-phenylpenta-1,4-dien-3-one (CID 160784216) is (1E)-1-(3-bromophenyl)-4-[(dimethylamino)methyl]-2-phenylpenta-1,4-dien-3-one.
What is the SMILES notation for (1E)-1-(3-bromophenyl)-4-[(dimethylamino)methyl]-2-phenylpenta-1,4-dien-3-one?
The canonical SMILES for (1E)-1-(3-bromophenyl)-4-[(dimethylamino)methyl]-2-phenylpenta-1,4-dien-3-one is C=C(CN(C)C)C(=O)/C(=C/c1cccc(Br)c1)c1ccccc1.
What is the InChIKey of (1E)-1-(3-bromophenyl)-4-[(dimethylamino)methyl]-2-phenylpenta-1,4-dien-3-one?
The InChIKey is KSLRSCUWVCWGBD-CPNJWEJPSA-N. The full InChI is InChI=1S/C20H20BrNO/c1-15(14-22(2)3)20(23)19(17-9-5-4-6-10-17)13-16-8-7-11-18(21)12-16/h4-13H,1,14H2,2-3H3/b19-13+.
What are the key properties of (1E)-1-(3-bromophenyl)-4-[(dimethylamino)methyl]-2-phenylpenta-1,4-dien-3-one?
(1E)-1-(3-bromophenyl)-4-[(dimethylamino)methyl]-2-phenylpenta-1,4-dien-3-one has a molecular weight of 370.29 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(3-bromophenyl)-4-[(dimethylamino)methyl]-2-phenylpenta-1,4-dien-3-one is sourced from PubChem (CID 160784216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).