4-[(E)-3-[5-tert-butyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoyl]-N,N-dimethylbenzamide

C30H41NO4 — CID 18178099

About 4-[(E)-3-[5-tert-butyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoyl]-N,N-dimethylbenzamide

4-[(E)-3-[5-tert-butyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoyl]-N,N-dimethylbenzamide (PubChem CID 18178099) has the molecular formula C30H41NO4 and a molecular weight of 479.66 g/mol. Its IUPAC name is 4-[(E)-3-[5-tert-butyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoyl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[(E)-3-[5-tert-butyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoyl]-N,N-dimethylbenzamide
• PubChem CID: 18178099
• Molecular Formula: C30H41NO4
• Molecular Weight: 479.66 g/mol
• Exact Mass: 479.30
• IUPAC Name: 4-[(E)-3-[5-tert-butyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoyl]-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1ccc(C(=O)/C=C/c2cc(C(C)(C)C)c(OC(C)(C)C)cc2OC(C)(C)C)cc1
• InChI: InChI=1S/C30H41NO4/c1-28(2,3)23-18-22(25(34-29(4,5)6)19-26(23)35-30(7,8)9)16-17-24(32)20-12-14-21(15-13-20)27(33)31(10)11/h12-19H,1-11H3/b17-16+
• InChIKey: PWGLTFQOUQOSHH-WUKNDPDISA-N
• XLogP: 6.94
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.66
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[5-tert-butyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoyl]-N,N-dimethylbenzamide?

The IUPAC name of 4-[(E)-3-[5-tert-butyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoyl]-N,N-dimethylbenzamide (CID 18178099) is 4-[(E)-3-[5-tert-butyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoyl]-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[(E)-3-[5-tert-butyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoyl]-N,N-dimethylbenzamide?

The canonical SMILES for 4-[(E)-3-[5-tert-butyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(C(=O)/C=C/c2cc(C(C)(C)C)c(OC(C)(C)C)cc2OC(C)(C)C)cc1.

What is the InChIKey of 4-[(E)-3-[5-tert-butyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoyl]-N,N-dimethylbenzamide?

The InChIKey is PWGLTFQOUQOSHH-WUKNDPDISA-N. The full InChI is InChI=1S/C30H41NO4/c1-28(2,3)23-18-22(25(34-29(4,5)6)19-26(23)35-30(7,8)9)16-17-24(32)20-12-14-21(15-13-20)27(33)31(10)11/h12-19H,1-11H3/b17-16+.

What are the key properties of 4-[(E)-3-[5-tert-butyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoyl]-N,N-dimethylbenzamide?

4-[(E)-3-[5-tert-butyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoyl]-N,N-dimethylbenzamide has a molecular weight of 479.66 g/mol, XLogP of 6.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-[5-tert-butyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 18178099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).