acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2,7-dichloro-3-oxo-6-(2-oxopropoxy)xanthen-9-yl]phenoxy]ethoxy]-4-methylanilino]acetate

C51H50Cl2N2O22 — CID 118057552

IUPACacetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2,7-dichloro-3-oxo-6-(2-oxopropoxy)xanthen-9-yl]phenoxy]ethoxy]-4-methylanilino]acetate
SMILESCC(=O)COc1cc2oc3cc(=O)c(Cl)cc-3c(-c3ccc(N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c(OCCOc4cc(C)ccc4N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c3)c2cc1Cl
InChIInChI=1S/C51H50Cl2N2O22/c1-28-7-9-39(54(19-47(62)73-24-69-30(3)57)20-48(63)74-25-70-31(4)58)45(13-28)66-11-12-67-46-14-34(8-10-40(46)55(21-49(64)75-26-71-32(5)59)22-50(65)76-27-72-33(6)60)51-35-15-37(52)41(61)17-42(35)77-43-18-44(68-23-29(2)56)38(53)16-36(43)51/h7-10,13-18H,11-12,19-27H2,1-6H3
InChIKeyNSARXPCIOTUQGB-UHFFFAOYSA-N
MW1113.86 g/mol
LogP5.47
Rot. Bonds27

About acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2,7-dichloro-3-oxo-6-(2-oxopropoxy)xanthen-9-yl]phenoxy]ethoxy]-4-methylanilino]acetate

acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2,7-dichloro-3-oxo-6-(2-oxopropoxy)xanthen-9-yl]phenoxy]ethoxy]-4-methylanilino]acetate (PubChem CID 118057552) has the molecular formula C51H50Cl2N2O22 and a molecular weight of 1113.86 g/mol. Its IUPAC name is acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2,7-dichloro-3-oxo-6-(2-oxopropoxy)xanthen-9-yl]phenoxy]ethoxy]-4-methylanilino]acetate.

Molecular Properties

Compound Nameacetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2,7-dichloro-3-oxo-6-(2-oxopropoxy)xanthen-9-yl]phenoxy]ethoxy]-4-methylanilino]acetate
PubChem CID118057552
Molecular FormulaC51H50Cl2N2O22
Molecular Weight1113.86 g/mol
Exact Mass1112.22
IUPAC Nameacetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2,7-dichloro-3-oxo-6-(2-oxopropoxy)xanthen-9-yl]phenoxy]ethoxy]-4-methylanilino]acetate
SMILESCC(=O)COc1cc2oc3cc(=O)c(Cl)cc-3c(-c3ccc(N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c(OCCOc4cc(C)ccc4N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c3)c2cc1Cl
InChIInChI=1S/C51H50Cl2N2O22/c1-28-7-9-39(54(19-47(62)73-24-69-30(3)57)20-48(63)74-25-70-31(4)58)45(13-28)66-11-12-67-46-14-34(8-10-40(46)55(21-49(64)75-26-71-32(5)59)22-50(65)76-27-72-33(6)60)51-35-15-37(52)41(61)17-42(35)77-43-18-44(68-23-29(2)56)38(53)16-36(43)51/h7-10,13-18H,11-12,19-27H2,1-6H3
InChIKeyNSARXPCIOTUQGB-UHFFFAOYSA-N
XLogP5.47
TPSA291.85 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds27
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.86
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2,7-dichloro-3-oxo-6-(2-oxopropoxy)xanthen-9-yl]phenoxy]ethoxy]-4-methylanilino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2,7-dichloro-3-oxo-6-(2-oxopropoxy)xanthen-9-yl]phenoxy]ethoxy]-4-methylanilino]acetate?
The IUPAC name of acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2,7-dichloro-3-oxo-6-(2-oxopropoxy)xanthen-9-yl]phenoxy]ethoxy]-4-methylanilino]acetate (CID 118057552) is acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2,7-dichloro-3-oxo-6-(2-oxopropoxy)xanthen-9-yl]phenoxy]ethoxy]-4-methylanilino]acetate.
What is the SMILES notation for acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2,7-dichloro-3-oxo-6-(2-oxopropoxy)xanthen-9-yl]phenoxy]ethoxy]-4-methylanilino]acetate?
The canonical SMILES for acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2,7-dichloro-3-oxo-6-(2-oxopropoxy)xanthen-9-yl]phenoxy]ethoxy]-4-methylanilino]acetate is CC(=O)COc1cc2oc3cc(=O)c(Cl)cc-3c(-c3ccc(N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c(OCCOc4cc(C)ccc4N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c3)c2cc1Cl.
What is the InChIKey of acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2,7-dichloro-3-oxo-6-(2-oxopropoxy)xanthen-9-yl]phenoxy]ethoxy]-4-methylanilino]acetate?
The InChIKey is NSARXPCIOTUQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H50Cl2N2O22/c1-28-7-9-39(54(19-47(62)73-24-69-30(3)57)20-48(63)74-25-70-31(4)58)45(13-28)66-11-12-67-46-14-34(8-10-40(46)55(21-49(64)75-26-71-32(5)59)22-50(65)76-27-72-33(6)60)51-35-15-37(52)41(61)17-42(35)77-43-18-44(68-23-29(2)56)38(53)16-36(43)51/h7-10,13-18H,11-12,19-27H2,1-6H3.
What are the key properties of acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2,7-dichloro-3-oxo-6-(2-oxopropoxy)xanthen-9-yl]phenoxy]ethoxy]-4-methylanilino]acetate?
acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2,7-dichloro-3-oxo-6-(2-oxopropoxy)xanthen-9-yl]phenoxy]ethoxy]-4-methylanilino]acetate has a molecular weight of 1113.86 g/mol, XLogP of 5.47, 27 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2,7-dichloro-3-oxo-6-(2-oxopropoxy)xanthen-9-yl]phenoxy]ethoxy]-4-methylanilino]acetate is sourced from PubChem (CID 118057552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).