3-hydroxy-2-[[(1S,2S)-2-[[3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-3-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)but-3-en-1-one

C42H44N2O4 — CID 102022974

About 3-hydroxy-2-[[(1S,2S)-2-[[3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-3-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)but-3-en-1-one

3-hydroxy-2-[[(1S,2S)-2-[[3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-3-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)but-3-en-1-one (PubChem CID 102022974) has the molecular formula C42H44N2O4 and a molecular weight of 640.82 g/mol. Its IUPAC name is 3-hydroxy-2-[[(1S,2S)-2-[[3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-3-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)but-3-en-1-one.

Molecular Properties

• Compound Name: 3-hydroxy-2-[[(1S,2S)-2-[[3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-3-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)but-3-en-1-one
• PubChem CID: 102022974
• Molecular Formula: C42H44N2O4
• Molecular Weight: 640.82 g/mol
• Exact Mass: 640.33
• IUPAC Name: 3-hydroxy-2-[[(1S,2S)-2-[[3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-3-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)but-3-en-1-one
• SMILES: C=C(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
• InChI: 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/h9-24,35-36,39-40,45-46H,7-8H2,1-6H3/b43-23+,44-24+/t35?,36?,39-,40-/m0/s1
• InChIKey: PZGQINMITNZTAX-BHCLPVDLSA-N
• XLogP: 9.60
• TPSA: 99.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.82
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[(1S,2S)-2-[[3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-3-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)but-3-en-1-one?

The IUPAC name of 3-hydroxy-2-[[(1S,2S)-2-[[3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-3-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)but-3-en-1-one (CID 102022974) is 3-hydroxy-2-[[(1S,2S)-2-[[3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-3-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)but-3-en-1-one.

What is the SMILES notation for 3-hydroxy-2-[[(1S,2S)-2-[[3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-3-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)but-3-en-1-one?

The canonical SMILES for 3-hydroxy-2-[[(1S,2S)-2-[[3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-3-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)but-3-en-1-one is C=C(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 3-hydroxy-2-[[(1S,2S)-2-[[3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-3-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)but-3-en-1-one?

The InChIKey is PZGQINMITNZTAX-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/h9-24,35-36,39-40,45-46H,7-8H2,1-6H3/b43-23+,44-24+/t35?,36?,39-,40-/m0/s1.

What are the key properties of 3-hydroxy-2-[[(1S,2S)-2-[[3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-3-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)but-3-en-1-one?

3-hydroxy-2-[[(1S,2S)-2-[[3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-3-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)but-3-en-1-one has a molecular weight of 640.82 g/mol, XLogP of 9.60, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-2-[[(1S,2S)-2-[[3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-3-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)but-3-en-1-one is sourced from PubChem (CID 102022974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).