4-[(E)-3-[2,6-bis[(2-methylpropan-2-yl)oxy]-3-propylphenyl]prop-2-enoyl]-N,N-dimethylbenzamide

C29H39NO4 — CID 18178798

About 4-[(E)-3-[2,6-bis[(2-methylpropan-2-yl)oxy]-3-propylphenyl]prop-2-enoyl]-N,N-dimethylbenzamide

4-[(E)-3-[2,6-bis[(2-methylpropan-2-yl)oxy]-3-propylphenyl]prop-2-enoyl]-N,N-dimethylbenzamide (PubChem CID 18178798) has the molecular formula C29H39NO4 and a molecular weight of 465.63 g/mol. Its IUPAC name is 4-[(E)-3-[2,6-bis[(2-methylpropan-2-yl)oxy]-3-propylphenyl]prop-2-enoyl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[(E)-3-[2,6-bis[(2-methylpropan-2-yl)oxy]-3-propylphenyl]prop-2-enoyl]-N,N-dimethylbenzamide
• PubChem CID: 18178798
• Molecular Formula: C29H39NO4
• Molecular Weight: 465.63 g/mol
• Exact Mass: 465.29
• IUPAC Name: 4-[(E)-3-[2,6-bis[(2-methylpropan-2-yl)oxy]-3-propylphenyl]prop-2-enoyl]-N,N-dimethylbenzamide
• SMILES: CCCc1ccc(OC(C)(C)C)c(/C=C/C(=O)c2ccc(C(=O)N(C)C)cc2)c1OC(C)(C)C
• InChI: InChI=1S/C29H39NO4/c1-10-11-21-16-19-25(33-28(2,3)4)23(26(21)34-29(5,6)7)17-18-24(31)20-12-14-22(15-13-20)27(32)30(8)9/h12-19H,10-11H2,1-9H3/b18-17+
• InChIKey: UPDJHUCGYHZHAD-ISLYRVAYSA-N
• XLogP: 6.59
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.63
LogP ≤ 5	6.59
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-[2,6-bis[(2-methylpropan-2-yl)oxy]-3-propylphenyl]prop-2-enoyl]-N,N-dimethylbenzamide?

The IUPAC name of 4-[(E)-3-[2,6-bis[(2-methylpropan-2-yl)oxy]-3-propylphenyl]prop-2-enoyl]-N,N-dimethylbenzamide (CID 18178798) is 4-[(E)-3-[2,6-bis[(2-methylpropan-2-yl)oxy]-3-propylphenyl]prop-2-enoyl]-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[(E)-3-[2,6-bis[(2-methylpropan-2-yl)oxy]-3-propylphenyl]prop-2-enoyl]-N,N-dimethylbenzamide?

The canonical SMILES for 4-[(E)-3-[2,6-bis[(2-methylpropan-2-yl)oxy]-3-propylphenyl]prop-2-enoyl]-N,N-dimethylbenzamide is CCCc1ccc(OC(C)(C)C)c(/C=C/C(=O)c2ccc(C(=O)N(C)C)cc2)c1OC(C)(C)C.

What is the InChIKey of 4-[(E)-3-[2,6-bis[(2-methylpropan-2-yl)oxy]-3-propylphenyl]prop-2-enoyl]-N,N-dimethylbenzamide?

The InChIKey is UPDJHUCGYHZHAD-ISLYRVAYSA-N. The full InChI is InChI=1S/C29H39NO4/c1-10-11-21-16-19-25(33-28(2,3)4)23(26(21)34-29(5,6)7)17-18-24(31)20-12-14-22(15-13-20)27(32)30(8)9/h12-19H,10-11H2,1-9H3/b18-17+.

What are the key properties of 4-[(E)-3-[2,6-bis[(2-methylpropan-2-yl)oxy]-3-propylphenyl]prop-2-enoyl]-N,N-dimethylbenzamide?

4-[(E)-3-[2,6-bis[(2-methylpropan-2-yl)oxy]-3-propylphenyl]prop-2-enoyl]-N,N-dimethylbenzamide has a molecular weight of 465.63 g/mol, XLogP of 6.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-[2,6-bis[(2-methylpropan-2-yl)oxy]-3-propylphenyl]prop-2-enoyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 18178798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).