3-[4-(dimethylamino)phenyl]-2-methyl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;3-[4-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one

C41H48N2O8 — CID 161398209

IUPAC3-[4-(dimethylamino)phenyl]-2-methyl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;3-[4-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C(C)=Cc2ccc(N(C)C)cc2)c(OC)c1OC.COc1ccc(C(=O)C=Cc2ccc(N(C)C)cc2)c(OC)c1OC
InChIInChI=1S/C21H25NO4.C20H23NO4/c1-14(13-15-7-9-16(10-8-15)22(2)3)19(23)17-11-12-18(24-4)21(26-6)20(17)25-5;1-21(2)15-9-6-14(7-10-15)8-12-17(22)16-11-13-18(23-3)20(25-5)19(16)24-4/h7-13H,1-6H3;6-13H,1-5H3
InChIKeyVTWPHSRLBYOWHW-UHFFFAOYSA-N
MW696.84 g/mol
LogP7.74
Rot. Bonds14

About 3-[4-(dimethylamino)phenyl]-2-methyl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;3-[4-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one

3-[4-(dimethylamino)phenyl]-2-methyl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;3-[4-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 161398209) has the molecular formula C41H48N2O8 and a molecular weight of 696.84 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-2-methyl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;3-[4-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-2-methyl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;3-[4-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
PubChem CID161398209
Molecular FormulaC41H48N2O8
Molecular Weight696.84 g/mol
Exact Mass696.34
IUPAC Name3-[4-(dimethylamino)phenyl]-2-methyl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;3-[4-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C(C)=Cc2ccc(N(C)C)cc2)c(OC)c1OC.COc1ccc(C(=O)C=Cc2ccc(N(C)C)cc2)c(OC)c1OC
InChIInChI=1S/C21H25NO4.C20H23NO4/c1-14(13-15-7-9-16(10-8-15)22(2)3)19(23)17-11-12-18(24-4)21(26-6)20(17)25-5;1-21(2)15-9-6-14(7-10-15)8-12-17(22)16-11-13-18(23-3)20(25-5)19(16)24-4/h7-13H,1-6H3;6-13H,1-5H3
InChIKeyVTWPHSRLBYOWHW-UHFFFAOYSA-N
XLogP7.74
TPSA96.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.84
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

(E)-3-(4-ethoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 5379227
3-[3-(dimethylamino)-4-methoxyphenyl]-2-methyl-1-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
CID 173208806
ethane;(E)-2-methyl-3-(4-propoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 142226806
3-(4-propoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 67027032
(E)-3-(3,5-difluoro-4-methoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 10215648
(E)-1-(2,5-dimethoxyphenyl)-3-(4-propoxyphenyl)prop-2-en-1-one;(E)-1-(3-methoxy-5-methylphenyl)-2-methyl-3-(4-propoxyphenyl)prop-2-en-1-one;(E)-3-(4-propoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 159523581
(E)-1-[5-(diethylaminomethyl)-2-hydroxy-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 175987777
(E)-3-[3-[2-(dimethylamino)ethoxy]phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 71454949
2-bromo-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 72739034
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 127051469
(Z)-1-(2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92529821
2-chloro-3-[3-(dimethylamino)-4-methoxyphenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 173226549

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-2-methyl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;3-[4-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-2-methyl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;3-[4-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one (CID 161398209) is 3-[4-(dimethylamino)phenyl]-2-methyl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;3-[4-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-2-methyl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;3-[4-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-2-methyl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;3-[4-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)C(C)=Cc2ccc(N(C)C)cc2)c(OC)c1OC.COc1ccc(C(=O)C=Cc2ccc(N(C)C)cc2)c(OC)c1OC.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-2-methyl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;3-[4-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is VTWPHSRLBYOWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4.C20H23NO4/c1-14(13-15-7-9-16(10-8-15)22(2)3)19(23)17-11-12-18(24-4)21(26-6)20(17)25-5;1-21(2)15-9-6-14(7-10-15)8-12-17(22)16-11-13-18(23-3)20(25-5)19(16)24-4/h7-13H,1-6H3;6-13H,1-5H3.
What are the key properties of 3-[4-(dimethylamino)phenyl]-2-methyl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;3-[4-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
3-[4-(dimethylamino)phenyl]-2-methyl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;3-[4-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 696.84 g/mol, XLogP of 7.74, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-2-methyl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;3-[4-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 161398209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).