ethyl 2-(1',3',3'-trimethyl-5'-nonoxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl)oxyacetate

C35H44N2O5 — CID 12039437

About ethyl 2-(1',3',3'-trimethyl-5'-nonoxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl)oxyacetate

ethyl 2-(1',3',3'-trimethyl-5'-nonoxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl)oxyacetate (PubChem CID 12039437) has the molecular formula C35H44N2O5 and a molecular weight of 572.75 g/mol. Its IUPAC name is ethyl 2-(1',3',3'-trimethyl-5'-nonoxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl)oxyacetate.

Molecular Properties

• Compound Name: ethyl 2-(1',3',3'-trimethyl-5'-nonoxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl)oxyacetate
• PubChem CID: 12039437
• Molecular Formula: C35H44N2O5
• Molecular Weight: 572.75 g/mol
• Exact Mass: 572.33
• IUPAC Name: ethyl 2-(1',3',3'-trimethyl-5'-nonoxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl)oxyacetate
• SMILES: CCCCCCCCCOc1ccc2c(c1)C(C)(C)C1(C=Nc3c(ccc4ccc(OCC(=O)OCC)cc34)O1)N2C
• InChI: InChI=1S/C35H44N2O5/c1-6-8-9-10-11-12-13-20-40-27-17-18-30-29(22-27)34(3,4)35(37(30)5)24-36-33-28-21-26(41-23-32(38)39-7-2)16-14-25(28)15-19-31(33)42-35/h14-19,21-22,24H,6-13,20,23H2,1-5H3
• InChIKey: ODECOXXCKGMBSO-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 69.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.75
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1',3',3'-trimethyl-5'-nonoxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl)oxyacetate?

The IUPAC name of ethyl 2-(1',3',3'-trimethyl-5'-nonoxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl)oxyacetate (CID 12039437) is ethyl 2-(1',3',3'-trimethyl-5'-nonoxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl)oxyacetate.

What is the SMILES notation for ethyl 2-(1',3',3'-trimethyl-5'-nonoxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl)oxyacetate?

The canonical SMILES for ethyl 2-(1',3',3'-trimethyl-5'-nonoxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl)oxyacetate is CCCCCCCCCOc1ccc2c(c1)C(C)(C)C1(C=Nc3c(ccc4ccc(OCC(=O)OCC)cc34)O1)N2C.

What is the InChIKey of ethyl 2-(1',3',3'-trimethyl-5'-nonoxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl)oxyacetate?

The InChIKey is ODECOXXCKGMBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N2O5/c1-6-8-9-10-11-12-13-20-40-27-17-18-30-29(22-27)34(3,4)35(37(30)5)24-36-33-28-21-26(41-23-32(38)39-7-2)16-14-25(28)15-19-31(33)42-35/h14-19,21-22,24H,6-13,20,23H2,1-5H3.

What are the key properties of ethyl 2-(1',3',3'-trimethyl-5'-nonoxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl)oxyacetate?

ethyl 2-(1',3',3'-trimethyl-5'-nonoxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl)oxyacetate has a molecular weight of 572.75 g/mol, XLogP of 8.13, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(1',3',3'-trimethyl-5'-nonoxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl)oxyacetate is sourced from PubChem (CID 12039437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).