2-[[(1S,2S)-1,2-bis(3,5-dimethylphenyl)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]ethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)butane-1,3-dione

C46H52N2O4 — CID 101142990

IUPAC2-[[(1S,2S)-1,2-bis(3,5-dimethylphenyl)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]ethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)butane-1,3-dione
SMILESCC(=O)C(/C=N/[C@@H](c1cc(C)cc(C)c1)[C@@H](/N=C/C(C(C)=O)C(=O)c1c(C)cc(C)cc1C)c1cc(C)cc(C)c1)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C46H52N2O4/c1-25-13-26(2)20-37(19-25)43(47-23-39(35(11)49)45(51)41-31(7)15-29(5)16-32(41)8)44(38-21-27(3)14-28(4)22-38)48-24-40(36(12)50)46(52)42-33(9)17-30(6)18-34(42)10/h13-24,39-40,43-44H,1-12H3/b47-23+,48-24+/t39?,40?,43-,44-/m0/s1
InChIKeyWOVSTLJBJHJWIU-KUCPBZPMSA-N
MW696.93 g/mol
LogP9.87
Rot. Bonds13

About 2-[[(1S,2S)-1,2-bis(3,5-dimethylphenyl)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]ethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)butane-1,3-dione

2-[[(1S,2S)-1,2-bis(3,5-dimethylphenyl)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]ethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)butane-1,3-dione (PubChem CID 101142990) has the molecular formula C46H52N2O4 and a molecular weight of 696.93 g/mol. Its IUPAC name is 2-[[(1S,2S)-1,2-bis(3,5-dimethylphenyl)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]ethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)butane-1,3-dione.

Molecular Properties

Compound Name2-[[(1S,2S)-1,2-bis(3,5-dimethylphenyl)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]ethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)butane-1,3-dione
PubChem CID101142990
Molecular FormulaC46H52N2O4
Molecular Weight696.93 g/mol
Exact Mass696.39
IUPAC Name2-[[(1S,2S)-1,2-bis(3,5-dimethylphenyl)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]ethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)butane-1,3-dione
SMILESCC(=O)C(/C=N/[C@@H](c1cc(C)cc(C)c1)[C@@H](/N=C/C(C(C)=O)C(=O)c1c(C)cc(C)cc1C)c1cc(C)cc(C)c1)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C46H52N2O4/c1-25-13-26(2)20-37(19-25)43(47-23-39(35(11)49)45(51)41-31(7)15-29(5)16-32(41)8)44(38-21-27(3)14-28(4)22-38)48-24-40(36(12)50)46(52)42-33(9)17-30(6)18-34(42)10/h13-24,39-40,43-44H,1-12H3/b47-23+,48-24+/t39?,40?,43-,44-/m0/s1
InChIKeyWOVSTLJBJHJWIU-KUCPBZPMSA-N
XLogP9.87
TPSA93.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.93
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[(1S,2S)-1,2-bis(3,5-dimethylphenyl)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]ethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)butane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-[[(1S,2S)-1,2-bis(3,5-dimethylphenyl)-2-[[(E)-3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]ethyl]iminomethyl]-3-hydroxy-1-(2,4,6-trimethylphenyl)but-2-en-1-one;cobalt;trifluoromethanesulfonate
CID 135476649
2-[[2-[[3-Oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)butane-1,3-dione
CID 18915759
1-(2,4-Dimethylphenyl)-2-[[2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]-1,2-diphenylethyl]iminomethyl]butane-1,3-dione
CID 20650026
[(E)-2-(2,4-dimethylbenzoyl)-3-methoxybut-2-enylidene]-[2-[[(E)-3-methoxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]-methylazaniumyl]-1,2-diphenylethyl]-methylazanium
CID 59953819
[3-methoxy-2-(2,4,6-trimethylbenzoyl)butylidene]-[(1S,2S)-2-[[3-methoxy-2-(2,4,6-trimethylbenzoyl)butyl]-methylamino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]-methylazanium
CID 59953838
2-[[(1S,2S)-2-amino-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)butane-1,3-dione
CID 67640433
5-[(1S,2S)-1-amino-2-phenyl-2-[2-(2,4,6-trimethylbenzoyl)butylideneamino]ethyl]cyclohexa-2,4-dien-1-one
CID 67640436
N,N'-bis[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]-(1S,2S)-1,2-diphenylethylenediamine
CID 86752666
2-[[(1R,2R)-1,2-bis(3,5-dimethylphenyl)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]ethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)butane-1,3-dione
CID 90890879
3-[[2-[(2-Acetyl-3-oxobutylidene)amino]-1-(2,4,5-trimethylphenyl)-2-(2,4,6-trimethylphenyl)ethyl]iminomethyl]pentane-2,4-dione
CID 90976106
[2-Methyl-4-[3-(2-propylpyrrol-2-yl)phenyl]phenyl]-phenylmethanone
CID 91062110
3-Benzylimino-1-naphthalen-2-ylpropan-1-one
CID 91463586

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S)-1,2-bis(3,5-dimethylphenyl)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]ethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)butane-1,3-dione?
The IUPAC name of 2-[[(1S,2S)-1,2-bis(3,5-dimethylphenyl)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]ethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)butane-1,3-dione (CID 101142990) is 2-[[(1S,2S)-1,2-bis(3,5-dimethylphenyl)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]ethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)butane-1,3-dione.
What is the SMILES notation for 2-[[(1S,2S)-1,2-bis(3,5-dimethylphenyl)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]ethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)butane-1,3-dione?
The canonical SMILES for 2-[[(1S,2S)-1,2-bis(3,5-dimethylphenyl)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]ethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)butane-1,3-dione is CC(=O)C(/C=N/[C@@H](c1cc(C)cc(C)c1)[C@@H](/N=C/C(C(C)=O)C(=O)c1c(C)cc(C)cc1C)c1cc(C)cc(C)c1)C(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of 2-[[(1S,2S)-1,2-bis(3,5-dimethylphenyl)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]ethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)butane-1,3-dione?
The InChIKey is WOVSTLJBJHJWIU-KUCPBZPMSA-N. The full InChI is InChI=1S/C46H52N2O4/c1-25-13-26(2)20-37(19-25)43(47-23-39(35(11)49)45(51)41-31(7)15-29(5)16-32(41)8)44(38-21-27(3)14-28(4)22-38)48-24-40(36(12)50)46(52)42-33(9)17-30(6)18-34(42)10/h13-24,39-40,43-44H,1-12H3/b47-23+,48-24+/t39?,40?,43-,44-/m0/s1.
What are the key properties of 2-[[(1S,2S)-1,2-bis(3,5-dimethylphenyl)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]ethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)butane-1,3-dione?
2-[[(1S,2S)-1,2-bis(3,5-dimethylphenyl)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]ethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)butane-1,3-dione has a molecular weight of 696.93 g/mol, XLogP of 9.87, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2S)-1,2-bis(3,5-dimethylphenyl)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]ethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)butane-1,3-dione is sourced from PubChem (CID 101142990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).