methyl 3-[4-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-5-methyl-3-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C33H41NO8 — CID 173484374

About methyl 3-[4-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-5-methyl-3-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-[4-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-5-methyl-3-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 173484374) has the molecular formula C33H41NO8 and a molecular weight of 579.69 g/mol. Its IUPAC name is methyl 3-[4-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-5-methyl-3-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-5-methyl-3-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 173484374
• Molecular Formula: C33H41NO8
• Molecular Weight: 579.69 g/mol
• Exact Mass: 579.28
• IUPAC Name: methyl 3-[4-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-5-methyl-3-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COC(=O)C(Cc1cc(C)c(OC)c(OCc2ccccc2)c1COCc1ccc(OC)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H41NO8/c1-22-17-25(18-28(31(35)39-7)34-32(36)42-33(2,3)4)27(21-40-19-24-13-15-26(37-5)16-14-24)30(29(22)38-6)41-20-23-11-9-8-10-12-23/h8-17,28H,18-21H2,1-7H3,(H,34,36)
• InChIKey: WZFYQRYZNUJYNX-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 101.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.69
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-5-methyl-3-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of methyl 3-[4-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-5-methyl-3-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 173484374) is methyl 3-[4-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-5-methyl-3-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for methyl 3-[4-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-5-methyl-3-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for methyl 3-[4-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-5-methyl-3-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(Cc1cc(C)c(OC)c(OCc2ccccc2)c1COCc1ccc(OC)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl 3-[4-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-5-methyl-3-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is WZFYQRYZNUJYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41NO8/c1-22-17-25(18-28(31(35)39-7)34-32(36)42-33(2,3)4)27(21-40-19-24-13-15-26(37-5)16-14-24)30(29(22)38-6)41-20-23-11-9-8-10-12-23/h8-17,28H,18-21H2,1-7H3,(H,34,36).

What are the key properties of methyl 3-[4-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-5-methyl-3-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

methyl 3-[4-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-5-methyl-3-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 579.69 g/mol, XLogP of 5.92, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-5-methyl-3-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 173484374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).