(Z)-3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enoic acid

C27H31NO5 — CID 135215826

About (Z)-3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enoic acid

(Z)-3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enoic acid (PubChem CID 135215826) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is (Z)-3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enoic acid
• PubChem CID: 135215826
• Molecular Formula: C27H31NO5
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.22
• IUPAC Name: (Z)-3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enoic acid
• SMILES: C=N/C=C\C(C(=O)O)=C(/C)c1cccc(COc2ccc(C(=O)CC(C)(C)C)c(O)c2C)c1
• InChI: InChI=1S/C27H31NO5/c1-17(21(26(31)32)12-13-28-6)20-9-7-8-19(14-20)16-33-24-11-10-22(25(30)18(24)2)23(29)15-27(3,4)5/h7-14,30H,6,15-16H2,1-5H3,(H,31,32)/b13-12-,21-17-
• InChIKey: MJTOEIVGPQFGMA-GEBAUQKFSA-N
• XLogP: 5.97
• TPSA: 96.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enoic acid?

The IUPAC name of (Z)-3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enoic acid (CID 135215826) is (Z)-3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enoic acid.

What is the SMILES notation for (Z)-3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enoic acid?

The canonical SMILES for (Z)-3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enoic acid is C=N/C=C\C(C(=O)O)=C(/C)c1cccc(COc2ccc(C(=O)CC(C)(C)C)c(O)c2C)c1.

What is the InChIKey of (Z)-3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enoic acid?

The InChIKey is MJTOEIVGPQFGMA-GEBAUQKFSA-N. The full InChI is InChI=1S/C27H31NO5/c1-17(21(26(31)32)12-13-28-6)20-9-7-8-19(14-20)16-33-24-11-10-22(25(30)18(24)2)23(29)15-27(3,4)5/h7-14,30H,6,15-16H2,1-5H3,(H,31,32)/b13-12-,21-17-.

What are the key properties of (Z)-3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enoic acid?

(Z)-3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enoic acid has a molecular weight of 449.55 g/mol, XLogP of 5.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enoic acid is sourced from PubChem (CID 135215826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).