acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-5-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-2-methoxyanilino]acetate

C33H35N3O10 — CID 175407865

About acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-5-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-2-methoxyanilino]acetate

acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-5-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-2-methoxyanilino]acetate (PubChem CID 175407865) has the molecular formula C33H35N3O10 and a molecular weight of 633.65 g/mol. Its IUPAC name is acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-5-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-2-methoxyanilino]acetate.

Molecular Properties

• Compound Name: acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-5-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-2-methoxyanilino]acetate
• PubChem CID: 175407865
• Molecular Formula: C33H35N3O10
• Molecular Weight: 633.65 g/mol
• Exact Mass: 633.23
• IUPAC Name: acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-5-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-2-methoxyanilino]acetate
• SMILES: C/N=c1\ccc2c(-c3ccc(OC)c(N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c3)c3ccc(N(C)C)cc3oc-2c1
• InChI: InChI=1S/C33H35N3O10/c1-20(37)42-18-44-31(39)16-36(17-32(40)45-19-43-21(2)38)27-13-22(7-12-28(27)41-6)33-25-10-8-23(34-3)14-29(25)46-30-15-24(35(4)5)9-11-26(30)33/h7-15H,16-19H2,1-6H3/b34-23+
• InChIKey: SEEWILFRKYRMCI-PPFNPFNJSA-N
• XLogP: 3.74
• TPSA: 146.41 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.65
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-5-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-2-methoxyanilino]acetate?

The IUPAC name of acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-5-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-2-methoxyanilino]acetate (CID 175407865) is acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-5-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-2-methoxyanilino]acetate.

What is the SMILES notation for acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-5-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-2-methoxyanilino]acetate?

The canonical SMILES for acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-5-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-2-methoxyanilino]acetate is C/N=c1\ccc2c(-c3ccc(OC)c(N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c3)c3ccc(N(C)C)cc3oc-2c1.

What is the InChIKey of acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-5-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-2-methoxyanilino]acetate?

The InChIKey is SEEWILFRKYRMCI-PPFNPFNJSA-N. The full InChI is InChI=1S/C33H35N3O10/c1-20(37)42-18-44-31(39)16-36(17-32(40)45-19-43-21(2)38)27-13-22(7-12-28(27)41-6)33-25-10-8-23(34-3)14-29(25)46-30-15-24(35(4)5)9-11-26(30)33/h7-15H,16-19H2,1-6H3/b34-23+.

What are the key properties of acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-5-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-2-methoxyanilino]acetate?

acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-5-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-2-methoxyanilino]acetate has a molecular weight of 633.65 g/mol, XLogP of 3.74, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-5-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-2-methoxyanilino]acetate is sourced from PubChem (CID 175407865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).