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

C42H44N2O4 — CID 86752666

IUPAC2-[[(1S,2S)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)butane-1,3-dione
SMILESCC(=O)C(/C=N/[C@@H](c1ccccc1)[C@@H](/N=C/C(C(C)=O)C(=O)c1c(C)cc(C)cc1C)c1ccccc1)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C42H44N2O4/c1-25-19-27(3)37(28(4)20-25)41(47)35(31(7)45)23-43-39(33-15-11-9-12-16-33)40(34-17-13-10-14-18-34)44-24-36(32(8)46)42(48)38-29(5)21-26(2)22-30(38)6/h9-24,35-36,39-40H,1-8H3/b43-23+,44-24+/t35?,36?,39-,40-/m0/s1
InChIKeyZJMDKFHAIDCSEV-BHCLPVDLSA-N
MW640.82 g/mol
LogP8.64
Rot. Bonds13

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

2-[[(1S,2S)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)butane-1,3-dione (PubChem CID 86752666) has the molecular formula C42H44N2O4 and a molecular weight of 640.82 g/mol. Its IUPAC name is 2-[[(1S,2S)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)butane-1,3-dione.

Molecular Properties

Compound Name2-[[(1S,2S)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)butane-1,3-dione
PubChem CID86752666
Molecular FormulaC42H44N2O4
Molecular Weight640.82 g/mol
Exact Mass640.33
IUPAC Name2-[[(1S,2S)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)butane-1,3-dione
SMILESCC(=O)C(/C=N/[C@@H](c1ccccc1)[C@@H](/N=C/C(C(C)=O)C(=O)c1c(C)cc(C)cc1C)c1ccccc1)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C42H44N2O4/c1-25-19-27(3)37(28(4)20-25)41(47)35(31(7)45)23-43-39(33-15-11-9-12-16-33)40(34-17-13-10-14-18-34)44-24-36(32(8)46)42(48)38-29(5)21-26(2)22-30(38)6/h9-24,35-36,39-40H,1-8H3/b43-23+,44-24+/t35?,36?,39-,40-/m0/s1
InChIKeyZJMDKFHAIDCSEV-BHCLPVDLSA-N
XLogP8.64
TPSA93.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.82
LogP ≤ 58.64
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)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)butane-1,3-dione with MolForge

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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
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
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
2-[3-Benzoyl-5-(3,4-dihydropyridin-6-yl)-2,6-dimethyl-4-(2-methylphenyl)phenyl]acetamide
CID 91155308
3-Benzylimino-1-naphthalen-2-ylpropan-1-one
CID 91463586
5-[3-(2-Cyclopropylethylimino)propyl]-1-[6-(3-methylbutyl)naphthalen-2-yl]-9-(4-phenylphenyl)nonane-1,6-dione
CID 123737632

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)butane-1,3-dione?
The IUPAC name of 2-[[(1S,2S)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)butane-1,3-dione (CID 86752666) is 2-[[(1S,2S)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)butane-1,3-dione.
What is the SMILES notation for 2-[[(1S,2S)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)butane-1,3-dione?
The canonical SMILES for 2-[[(1S,2S)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)butane-1,3-dione is CC(=O)C(/C=N/[C@@H](c1ccccc1)[C@@H](/N=C/C(C(C)=O)C(=O)c1c(C)cc(C)cc1C)c1ccccc1)C(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of 2-[[(1S,2S)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)butane-1,3-dione?
The InChIKey is ZJMDKFHAIDCSEV-BHCLPVDLSA-N. The full InChI is InChI=1S/C42H44N2O4/c1-25-19-27(3)37(28(4)20-25)41(47)35(31(7)45)23-43-39(33-15-11-9-12-16-33)40(34-17-13-10-14-18-34)44-24-36(32(8)46)42(48)38-29(5)21-26(2)22-30(38)6/h9-24,35-36,39-40H,1-8H3/b43-23+,44-24+/t35?,36?,39-,40-/m0/s1.
What are the key properties of 2-[[(1S,2S)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)butane-1,3-dione?
2-[[(1S,2S)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)butane-1,3-dione has a molecular weight of 640.82 g/mol, XLogP of 8.64, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2S)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)butane-1,3-dione is sourced from PubChem (CID 86752666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).