(1Z)-4-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-2-phenylpenta-1,4-dien-3-one

C21H23NO2 — CID 160883905

IUPAC(1Z)-4-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-2-phenylpenta-1,4-dien-3-one
SMILESC=C(CN(C)C)C(=O)/C(=C\c1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C21H23NO2/c1-16(15-22(2)3)21(23)20(18-8-6-5-7-9-18)14-17-10-12-19(24-4)13-11-17/h5-14H,1,15H2,2-4H3/b20-14-
InChIKeyZZOCOUWMJQXXEX-ZHZULCJRSA-N
MW321.42 g/mol
LogP3.92
Rot. Bonds7

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

(1Z)-4-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-2-phenylpenta-1,4-dien-3-one (PubChem CID 160883905) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (1Z)-4-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-2-phenylpenta-1,4-dien-3-one.

Molecular Properties

Compound Name(1Z)-4-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-2-phenylpenta-1,4-dien-3-one
PubChem CID160883905
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name(1Z)-4-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-2-phenylpenta-1,4-dien-3-one
SMILESC=C(CN(C)C)C(=O)/C(=C\c1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C21H23NO2/c1-16(15-22(2)3)21(23)20(18-8-6-5-7-9-18)14-17-10-12-19(24-4)13-11-17/h5-14H,1,15H2,2-4H3/b20-14-
InChIKeyZZOCOUWMJQXXEX-ZHZULCJRSA-N
XLogP3.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
(1E)-1-(3-bromophenyl)-4-[(dimethylamino)methyl]-2-phenylpenta-1,4-dien-3-one
CID 160784216
(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
(Z)-1-(4-methoxyphenyl)-2,3-diphenylprop-2-en-1-one
CID 5372226
(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
(Z)-3-(4-methoxyphenyl)-2-phenyl-N-(2-phenylethyl)prop-2-enamide
CID 2290505
1,5-bis[4-(dimethylamino)phenyl]-2,4-diphenylpenta-1,4-dien-3-one
CID 66673921
N,N-diethyl-2-[[3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]benzamide
CID 71951855
(E)-3-(4-methoxyphenyl)-2-phenyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 46226736

Frequently Asked Questions

What is the IUPAC name of (1Z)-4-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-2-phenylpenta-1,4-dien-3-one?
The IUPAC name of (1Z)-4-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-2-phenylpenta-1,4-dien-3-one (CID 160883905) is (1Z)-4-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-2-phenylpenta-1,4-dien-3-one.
What is the SMILES notation for (1Z)-4-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-2-phenylpenta-1,4-dien-3-one?
The canonical SMILES for (1Z)-4-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-2-phenylpenta-1,4-dien-3-one is C=C(CN(C)C)C(=O)/C(=C\c1ccc(OC)cc1)c1ccccc1.
What is the InChIKey of (1Z)-4-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-2-phenylpenta-1,4-dien-3-one?
The InChIKey is ZZOCOUWMJQXXEX-ZHZULCJRSA-N. The full InChI is InChI=1S/C21H23NO2/c1-16(15-22(2)3)21(23)20(18-8-6-5-7-9-18)14-17-10-12-19(24-4)13-11-17/h5-14H,1,15H2,2-4H3/b20-14-.
What are the key properties of (1Z)-4-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-2-phenylpenta-1,4-dien-3-one?
(1Z)-4-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-2-phenylpenta-1,4-dien-3-one has a molecular weight of 321.42 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-4-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-2-phenylpenta-1,4-dien-3-one is sourced from PubChem (CID 160883905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).