3-(5-methoxy-2-methylphenyl)-4-methyl-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]pent-3-enamide

C36H38N2O5 — CID 70897089

About 3-(5-methoxy-2-methylphenyl)-4-methyl-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]pent-3-enamide

3-(5-methoxy-2-methylphenyl)-4-methyl-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]pent-3-enamide (PubChem CID 70897089) has the molecular formula C36H38N2O5 and a molecular weight of 578.71 g/mol. Its IUPAC name is 3-(5-methoxy-2-methylphenyl)-4-methyl-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]pent-3-enamide.

Molecular Properties

• Compound Name: 3-(5-methoxy-2-methylphenyl)-4-methyl-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]pent-3-enamide
• PubChem CID: 70897089
• Molecular Formula: C36H38N2O5
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.28
• IUPAC Name: 3-(5-methoxy-2-methylphenyl)-4-methyl-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]pent-3-enamide
• SMILES: COc1ccc(C)c(C(CC(=O)NC(COCc2ccccc2)C(=O)Nc2ccc(Oc3ccccc3)cc2)=C(C)C)c1
• InChI: InChI=1S/C36H38N2O5/c1-25(2)32(33-21-31(41-4)18-15-26(33)3)22-35(39)38-34(24-42-23-27-11-7-5-8-12-27)36(40)37-28-16-19-30(20-17-28)43-29-13-9-6-10-14-29/h5-21,34H,22-24H2,1-4H3,(H,37,40)(H,38,39)
• InChIKey: JYPRSUJBGUMYTD-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-2-methylphenyl)-4-methyl-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]pent-3-enamide?

The IUPAC name of 3-(5-methoxy-2-methylphenyl)-4-methyl-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]pent-3-enamide (CID 70897089) is 3-(5-methoxy-2-methylphenyl)-4-methyl-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]pent-3-enamide.

What is the SMILES notation for 3-(5-methoxy-2-methylphenyl)-4-methyl-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]pent-3-enamide?

The canonical SMILES for 3-(5-methoxy-2-methylphenyl)-4-methyl-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]pent-3-enamide is COc1ccc(C)c(C(CC(=O)NC(COCc2ccccc2)C(=O)Nc2ccc(Oc3ccccc3)cc2)=C(C)C)c1.

What is the InChIKey of 3-(5-methoxy-2-methylphenyl)-4-methyl-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]pent-3-enamide?

The InChIKey is JYPRSUJBGUMYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O5/c1-25(2)32(33-21-31(41-4)18-15-26(33)3)22-35(39)38-34(24-42-23-27-11-7-5-8-12-27)36(40)37-28-16-19-30(20-17-28)43-29-13-9-6-10-14-29/h5-21,34H,22-24H2,1-4H3,(H,37,40)(H,38,39).

What are the key properties of 3-(5-methoxy-2-methylphenyl)-4-methyl-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]pent-3-enamide?

3-(5-methoxy-2-methylphenyl)-4-methyl-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]pent-3-enamide has a molecular weight of 578.71 g/mol, XLogP of 7.32, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-methoxy-2-methylphenyl)-4-methyl-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]pent-3-enamide is sourced from PubChem (CID 70897089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).