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

C41H42N2O4 — CID 163646473

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

1-(2,4-dimethylphenyl)-2-[[(1S,2S)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]-1,2-diphenylethyl]iminomethyl]butane-1,3-dione (PubChem CID 163646473) has the molecular formula C41H42N2O4 and a molecular weight of 626.80 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-2-[[(1S,2S)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]-1,2-diphenylethyl]iminomethyl]butane-1,3-dione.

Molecular Properties

• Compound Name: 1-(2,4-dimethylphenyl)-2-[[(1S,2S)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]-1,2-diphenylethyl]iminomethyl]butane-1,3-dione
• PubChem CID: 163646473
• Molecular Formula: C41H42N2O4
• Molecular Weight: 626.80 g/mol
• Exact Mass: 626.31
• IUPAC Name: 1-(2,4-dimethylphenyl)-2-[[(1S,2S)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]-1,2-diphenylethyl]iminomethyl]butane-1,3-dione
• SMILES: 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)c1ccc(C)cc1C
• InChI: InChI=1S/C41H42N2O4/c1-25-18-19-34(27(3)20-25)40(46)35(30(6)44)23-42-38(32-14-10-8-11-15-32)39(33-16-12-9-13-17-33)43-24-36(31(7)45)41(47)37-28(4)21-26(2)22-29(37)5/h8-24,35-36,38-39H,1-7H3/b42-23+,43-24+/t35?,36?,38-,39-/m0/s1
• InChIKey: IIQITLZKPPHPGU-LSBSCUNVSA-N
• XLogP: 8.33
• TPSA: 93.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.80
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-2-[[(1S,2S)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]-1,2-diphenylethyl]iminomethyl]butane-1,3-dione?

The IUPAC name of 1-(2,4-dimethylphenyl)-2-[[(1S,2S)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]-1,2-diphenylethyl]iminomethyl]butane-1,3-dione (CID 163646473) is 1-(2,4-dimethylphenyl)-2-[[(1S,2S)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]-1,2-diphenylethyl]iminomethyl]butane-1,3-dione.

What is the SMILES notation for 1-(2,4-dimethylphenyl)-2-[[(1S,2S)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]-1,2-diphenylethyl]iminomethyl]butane-1,3-dione?

The canonical SMILES for 1-(2,4-dimethylphenyl)-2-[[(1S,2S)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]-1,2-diphenylethyl]iminomethyl]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)c1ccc(C)cc1C.

What is the InChIKey of 1-(2,4-dimethylphenyl)-2-[[(1S,2S)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]-1,2-diphenylethyl]iminomethyl]butane-1,3-dione?

The InChIKey is IIQITLZKPPHPGU-LSBSCUNVSA-N. The full InChI is InChI=1S/C41H42N2O4/c1-25-18-19-34(27(3)20-25)40(46)35(30(6)44)23-42-38(32-14-10-8-11-15-32)39(33-16-12-9-13-17-33)43-24-36(31(7)45)41(47)37-28(4)21-26(2)22-29(37)5/h8-24,35-36,38-39H,1-7H3/b42-23+,43-24+/t35?,36?,38-,39-/m0/s1.

What are the key properties of 1-(2,4-dimethylphenyl)-2-[[(1S,2S)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]-1,2-diphenylethyl]iminomethyl]butane-1,3-dione?

1-(2,4-dimethylphenyl)-2-[[(1S,2S)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]-1,2-diphenylethyl]iminomethyl]butane-1,3-dione has a molecular weight of 626.80 g/mol, XLogP of 8.33, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dimethylphenyl)-2-[[(1S,2S)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]-1,2-diphenylethyl]iminomethyl]butane-1,3-dione is sourced from PubChem (CID 163646473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).