3-(3,4-dimethoxyphenyl)-1-[2,2,4,6-tetramethyl-4-(4-methylphenyl)-3H-quinolin-1-yl]prop-2-en-1-one

C31H35NO3 — CID 3124475

IUPAC3-(3,4-dimethoxyphenyl)-1-[2,2,4,6-tetramethyl-4-(4-methylphenyl)-3H-quinolin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)N2c3ccc(C)cc3C(C)(c3ccc(C)cc3)CC2(C)C)cc1OC
InChIInChI=1S/C31H35NO3/c1-21-8-13-24(14-9-21)31(5)20-30(3,4)32(26-15-10-22(2)18-25(26)31)29(33)17-12-23-11-16-27(34-6)28(19-23)35-7/h8-19H,20H2,1-7H3
InChIKeyLMMBZXNCANBPHB-UHFFFAOYSA-N
MW469.63 g/mol
LogP6.86
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-1-[2,2,4,6-tetramethyl-4-(4-methylphenyl)-3H-quinolin-1-yl]prop-2-en-1-one

3-(3,4-dimethoxyphenyl)-1-[2,2,4,6-tetramethyl-4-(4-methylphenyl)-3H-quinolin-1-yl]prop-2-en-1-one (PubChem CID 3124475) has the molecular formula C31H35NO3 and a molecular weight of 469.63 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-[2,2,4,6-tetramethyl-4-(4-methylphenyl)-3H-quinolin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-[2,2,4,6-tetramethyl-4-(4-methylphenyl)-3H-quinolin-1-yl]prop-2-en-1-one
PubChem CID3124475
Molecular FormulaC31H35NO3
Molecular Weight469.63 g/mol
Exact Mass469.26
IUPAC Name3-(3,4-dimethoxyphenyl)-1-[2,2,4,6-tetramethyl-4-(4-methylphenyl)-3H-quinolin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)N2c3ccc(C)cc3C(C)(c3ccc(C)cc3)CC2(C)C)cc1OC
InChIInChI=1S/C31H35NO3/c1-21-8-13-24(14-9-21)31(5)20-30(3,4)32(26-15-10-22(2)18-25(26)31)29(33)17-12-23-11-16-27(34-6)28(19-23)35-7/h8-19H,20H2,1-7H3
InChIKeyLMMBZXNCANBPHB-UHFFFAOYSA-N
XLogP6.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methoxyphenyl)-1-[2,2,4-trimethyl-4-(4-methylphenyl)-3H-quinolin-1-yl]prop-2-en-1-one
CID 5340752
(E)-1-[(4R)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 7122740
[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2,2,4-trimethylquinolin-6-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3896981
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
dimethyl 2-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 2860922
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
(E)-3-(3,4-dimethoxyphenyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27492554
(E)-3-(3,4-dimethoxyphenyl)-1-[7-[(dimethylamino)methyl]-6-hydroxy-2,2,4-trimethylquinolin-1-yl]prop-2-en-1-one
CID 66492640
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
4-(3,4-dimethoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one
CID 4121786
(E)-3-(3,4-dimethoxyphenyl)-1-(2,4-dimethylimidazol-1-yl)prop-2-en-1-one
CID 5290739
(E)-1-(2,6-dimethoxy-4-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 89381683

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[2,2,4,6-tetramethyl-4-(4-methylphenyl)-3H-quinolin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[2,2,4,6-tetramethyl-4-(4-methylphenyl)-3H-quinolin-1-yl]prop-2-en-1-one (CID 3124475) is 3-(3,4-dimethoxyphenyl)-1-[2,2,4,6-tetramethyl-4-(4-methylphenyl)-3H-quinolin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-[2,2,4,6-tetramethyl-4-(4-methylphenyl)-3H-quinolin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-[2,2,4,6-tetramethyl-4-(4-methylphenyl)-3H-quinolin-1-yl]prop-2-en-1-one is COc1ccc(C=CC(=O)N2c3ccc(C)cc3C(C)(c3ccc(C)cc3)CC2(C)C)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-[2,2,4,6-tetramethyl-4-(4-methylphenyl)-3H-quinolin-1-yl]prop-2-en-1-one?
The InChIKey is LMMBZXNCANBPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO3/c1-21-8-13-24(14-9-21)31(5)20-30(3,4)32(26-15-10-22(2)18-25(26)31)29(33)17-12-23-11-16-27(34-6)28(19-23)35-7/h8-19H,20H2,1-7H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-[2,2,4,6-tetramethyl-4-(4-methylphenyl)-3H-quinolin-1-yl]prop-2-en-1-one?
3-(3,4-dimethoxyphenyl)-1-[2,2,4,6-tetramethyl-4-(4-methylphenyl)-3H-quinolin-1-yl]prop-2-en-1-one has a molecular weight of 469.63 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-[2,2,4,6-tetramethyl-4-(4-methylphenyl)-3H-quinolin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 3124475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).