3-[4-(dimethylamino)phenyl]-1-phenylprop-2-en-1-one;3-(3-methylphenyl)-1-phenylprop-2-en-1-one

C33H31NO2 — CID 67867669

IUPAC3-[4-(dimethylamino)phenyl]-1-phenylprop-2-en-1-one;3-(3-methylphenyl)-1-phenylprop-2-en-1-one
SMILESCN(C)c1ccc(C=CC(=O)c2ccccc2)cc1.Cc1cccc(C=CC(=O)c2ccccc2)c1
InChIInChI=1S/C17H17NO.C16H14O/c1-18(2)16-11-8-14(9-12-16)10-13-17(19)15-6-4-3-5-7-15;1-13-6-5-7-14(12-13)10-11-16(17)15-8-3-2-4-9-15/h3-13H,1-2H3;2-12H,1H3
InChIKeyZCSLKCUQCFYQHQ-UHFFFAOYSA-N
MW473.62 g/mol
LogP7.54
Rot. Bonds7

About 3-[4-(dimethylamino)phenyl]-1-phenylprop-2-en-1-one;3-(3-methylphenyl)-1-phenylprop-2-en-1-one

3-[4-(dimethylamino)phenyl]-1-phenylprop-2-en-1-one;3-(3-methylphenyl)-1-phenylprop-2-en-1-one (PubChem CID 67867669) has the molecular formula C33H31NO2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-1-phenylprop-2-en-1-one;3-(3-methylphenyl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-1-phenylprop-2-en-1-one;3-(3-methylphenyl)-1-phenylprop-2-en-1-one
PubChem CID67867669
Molecular FormulaC33H31NO2
Molecular Weight473.62 g/mol
Exact Mass473.24
IUPAC Name3-[4-(dimethylamino)phenyl]-1-phenylprop-2-en-1-one;3-(3-methylphenyl)-1-phenylprop-2-en-1-one
SMILESCN(C)c1ccc(C=CC(=O)c2ccccc2)cc1.Cc1cccc(C=CC(=O)c2ccccc2)c1
InChIInChI=1S/C17H17NO.C16H14O/c1-18(2)16-11-8-14(9-12-16)10-13-17(19)15-6-4-3-5-7-15;1-13-6-5-7-14(12-13)10-11-16(17)15-8-3-2-4-9-15/h3-13H,1-2H3;2-12H,1H3
InChIKeyZCSLKCUQCFYQHQ-UHFFFAOYSA-N
XLogP7.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(dimethylamino)phenyl]-3-(3-methylphenyl)prop-2-en-1-one
CID 54137742
(E)-1-[4-(dimethylamino)phenyl]-3-phenylprop-2-en-1-one
CID 5356057
(E)-3-(3-methylphenyl)-1-phenylprop-2-en-1-one;(E)-4-phenylbut-3-en-2-one
CID 161243705
N,N-dimethyl-4-[(E)-2-(3-methylphenyl)ethenyl]aniline
CID 6538430
1-(4-acetylphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 54081222
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
1,3-diphenylprop-2-en-1-one;1-phenylethanone
CID 174503115
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
3-[3-(3-oxo-3-phenylprop-1-enyl)phenyl]prop-2-enoic acid
CID 75076829
3-(3-acetylphenyl)-1-(3-methylphenyl)prop-2-en-1-one
CID 123185506
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
(E)-3-[4-(dimethylamino)phenyl]-1-(4-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)prop-2-en-1-one
CID 23460816

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-1-phenylprop-2-en-1-one;3-(3-methylphenyl)-1-phenylprop-2-en-1-one?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-1-phenylprop-2-en-1-one;3-(3-methylphenyl)-1-phenylprop-2-en-1-one (CID 67867669) is 3-[4-(dimethylamino)phenyl]-1-phenylprop-2-en-1-one;3-(3-methylphenyl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-1-phenylprop-2-en-1-one;3-(3-methylphenyl)-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-1-phenylprop-2-en-1-one;3-(3-methylphenyl)-1-phenylprop-2-en-1-one is CN(C)c1ccc(C=CC(=O)c2ccccc2)cc1.Cc1cccc(C=CC(=O)c2ccccc2)c1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-1-phenylprop-2-en-1-one;3-(3-methylphenyl)-1-phenylprop-2-en-1-one?
The InChIKey is ZCSLKCUQCFYQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO.C16H14O/c1-18(2)16-11-8-14(9-12-16)10-13-17(19)15-6-4-3-5-7-15;1-13-6-5-7-14(12-13)10-11-16(17)15-8-3-2-4-9-15/h3-13H,1-2H3;2-12H,1H3.
What are the key properties of 3-[4-(dimethylamino)phenyl]-1-phenylprop-2-en-1-one;3-(3-methylphenyl)-1-phenylprop-2-en-1-one?
3-[4-(dimethylamino)phenyl]-1-phenylprop-2-en-1-one;3-(3-methylphenyl)-1-phenylprop-2-en-1-one has a molecular weight of 473.62 g/mol, XLogP of 7.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-1-phenylprop-2-en-1-one;3-(3-methylphenyl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 67867669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).