2-methoxyethyl 6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

C40H37N3O8 — CID 4036476

About 2-methoxyethyl 6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

2-methoxyethyl 6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (PubChem CID 4036476) has the molecular formula C40H37N3O8 and a molecular weight of 687.75 g/mol. Its IUPAC name is 2-methoxyethyl 6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
• PubChem CID: 4036476
• Molecular Formula: C40H37N3O8
• Molecular Weight: 687.75 g/mol
• Exact Mass: 687.26
• IUPAC Name: 2-methoxyethyl 6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
• SMILES: C=CCNC(=O)C1C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C(c2ccc(O)cc2)C12C(=O)N(C(=O)OCCOC)c1ccccc12
• InChI: InChI=1S/C40H37N3O8/c1-3-22-41-36(45)31-33-37(46)51-34(26-14-8-5-9-15-26)32(25-12-6-4-7-13-25)43(33)35(27-18-20-28(44)21-19-27)40(31)29-16-10-11-17-30(29)42(38(40)47)39(48)50-24-23-49-2/h3-21,31-35,44H,1,22-24H2,2H3,(H,41,45)
• InChIKey: XTTVXLNWTPNODX-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 134.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.75
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

The IUPAC name of 2-methoxyethyl 6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (CID 4036476) is 2-methoxyethyl 6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate.

What is the SMILES notation for 2-methoxyethyl 6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

The canonical SMILES for 2-methoxyethyl 6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is C=CCNC(=O)C1C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C(c2ccc(O)cc2)C12C(=O)N(C(=O)OCCOC)c1ccccc12.

What is the InChIKey of 2-methoxyethyl 6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

The InChIKey is XTTVXLNWTPNODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37N3O8/c1-3-22-41-36(45)31-33-37(46)51-34(26-14-8-5-9-15-26)32(25-12-6-4-7-13-25)43(33)35(27-18-20-28(44)21-19-27)40(31)29-16-10-11-17-30(29)42(38(40)47)39(48)50-24-23-49-2/h3-21,31-35,44H,1,22-24H2,2H3,(H,41,45).

What are the key properties of 2-methoxyethyl 6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

2-methoxyethyl 6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate has a molecular weight of 687.75 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is sourced from PubChem (CID 4036476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).