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

C42H44N2O4 — CID 135456163

IUPAC(Z)-4-hydroxy-3-[[(1S,2S)-2-[[(2Z)-2-[hydroxy-(2,4,6-trimethylphenyl)methylidene]-3-oxobutylidene]amino]-1,2-diphenylethyl]iminomethyl]-4-(2,4,6-trimethylphenyl)but-3-en-2-one
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/h9-24,39-40,47-48H,1-8H3/b41-35-,42-36-,43-23-,44-24+/t39-,40-/m0/s1
InChIKeyVYQYMMGKBPDLNH-LHTHBSJQSA-N
MW640.82 g/mol
LogP9.58
Rot. Bonds11

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

(Z)-4-hydroxy-3-[[(1S,2S)-2-[[(2Z)-2-[hydroxy-(2,4,6-trimethylphenyl)methylidene]-3-oxobutylidene]amino]-1,2-diphenylethyl]iminomethyl]-4-(2,4,6-trimethylphenyl)but-3-en-2-one (PubChem CID 135456163) has the molecular formula C42H44N2O4 and a molecular weight of 640.82 g/mol. Its IUPAC name is (Z)-4-hydroxy-3-[[(1S,2S)-2-[[(2Z)-2-[hydroxy-(2,4,6-trimethylphenyl)methylidene]-3-oxobutylidene]amino]-1,2-diphenylethyl]iminomethyl]-4-(2,4,6-trimethylphenyl)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-hydroxy-3-[[(1S,2S)-2-[[(2Z)-2-[hydroxy-(2,4,6-trimethylphenyl)methylidene]-3-oxobutylidene]amino]-1,2-diphenylethyl]iminomethyl]-4-(2,4,6-trimethylphenyl)but-3-en-2-one
PubChem CID135456163
Molecular FormulaC42H44N2O4
Molecular Weight640.82 g/mol
Exact Mass640.33
IUPAC Name(Z)-4-hydroxy-3-[[(1S,2S)-2-[[(2Z)-2-[hydroxy-(2,4,6-trimethylphenyl)methylidene]-3-oxobutylidene]amino]-1,2-diphenylethyl]iminomethyl]-4-(2,4,6-trimethylphenyl)but-3-en-2-one
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/h9-24,39-40,47-48H,1-8H3/b41-35-,42-36-,43-23-,44-24+/t39-,40-/m0/s1
InChIKeyVYQYMMGKBPDLNH-LHTHBSJQSA-N
XLogP9.58
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.82
LogP ≤ 59.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-3-[[(1S,2S)-2-[[(2Z)-2-[hydroxy-(2,4,6-trimethylphenyl)methylidene]-3-oxobutylidene]amino]-1,2-diphenylethyl]iminomethyl]-4-(2,4,6-trimethylphenyl)but-3-en-2-one?
The IUPAC name of (Z)-4-hydroxy-3-[[(1S,2S)-2-[[(2Z)-2-[hydroxy-(2,4,6-trimethylphenyl)methylidene]-3-oxobutylidene]amino]-1,2-diphenylethyl]iminomethyl]-4-(2,4,6-trimethylphenyl)but-3-en-2-one (CID 135456163) is (Z)-4-hydroxy-3-[[(1S,2S)-2-[[(2Z)-2-[hydroxy-(2,4,6-trimethylphenyl)methylidene]-3-oxobutylidene]amino]-1,2-diphenylethyl]iminomethyl]-4-(2,4,6-trimethylphenyl)but-3-en-2-one.
What is the SMILES notation for (Z)-4-hydroxy-3-[[(1S,2S)-2-[[(2Z)-2-[hydroxy-(2,4,6-trimethylphenyl)methylidene]-3-oxobutylidene]amino]-1,2-diphenylethyl]iminomethyl]-4-(2,4,6-trimethylphenyl)but-3-en-2-one?
The canonical SMILES for (Z)-4-hydroxy-3-[[(1S,2S)-2-[[(2Z)-2-[hydroxy-(2,4,6-trimethylphenyl)methylidene]-3-oxobutylidene]amino]-1,2-diphenylethyl]iminomethyl]-4-(2,4,6-trimethylphenyl)but-3-en-2-one 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 (Z)-4-hydroxy-3-[[(1S,2S)-2-[[(2Z)-2-[hydroxy-(2,4,6-trimethylphenyl)methylidene]-3-oxobutylidene]amino]-1,2-diphenylethyl]iminomethyl]-4-(2,4,6-trimethylphenyl)but-3-en-2-one?
The InChIKey is VYQYMMGKBPDLNH-LHTHBSJQSA-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/h9-24,39-40,47-48H,1-8H3/b41-35-,42-36-,43-23-,44-24+/t39-,40-/m0/s1.
What are the key properties of (Z)-4-hydroxy-3-[[(1S,2S)-2-[[(2Z)-2-[hydroxy-(2,4,6-trimethylphenyl)methylidene]-3-oxobutylidene]amino]-1,2-diphenylethyl]iminomethyl]-4-(2,4,6-trimethylphenyl)but-3-en-2-one?
(Z)-4-hydroxy-3-[[(1S,2S)-2-[[(2Z)-2-[hydroxy-(2,4,6-trimethylphenyl)methylidene]-3-oxobutylidene]amino]-1,2-diphenylethyl]iminomethyl]-4-(2,4,6-trimethylphenyl)but-3-en-2-one has a molecular weight of 640.82 g/mol, XLogP of 9.58, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-3-[[(1S,2S)-2-[[(2Z)-2-[hydroxy-(2,4,6-trimethylphenyl)methylidene]-3-oxobutylidene]amino]-1,2-diphenylethyl]iminomethyl]-4-(2,4,6-trimethylphenyl)but-3-en-2-one is sourced from PubChem (CID 135456163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).