acetyloxymethyl 2-[2-[2-[5-[3-(acetyloxymethoxy)-2,7-dichloro-6-oxoxanthen-9-yl]-2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-4-methylphenoxy]ethoxy]-N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-fluoroanilino]acetate

C51H49Cl2FN2O23 — CID 25155997

IUPACacetyloxymethyl 2-[2-[2-[5-[3-(acetyloxymethoxy)-2,7-dichloro-6-oxoxanthen-9-yl]-2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-4-methylphenoxy]ethoxy]-N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-fluoroanilino]acetate
SMILESCC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(F)cc1OCCOc1cc(-c2c3cc(Cl)c(=O)cc-3oc3cc(OCOC(C)=O)c(Cl)cc23)c(C)cc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O
InChIInChI=1S/C51H49Cl2FN2O23/c1-27-11-40(56(20-49(65)77-25-72-31(5)60)21-50(66)78-26-73-32(6)61)46(15-34(27)51-35-13-37(52)41(62)16-42(35)79-43-17-44(38(53)14-36(43)51)74-22-69-28(2)57)68-10-9-67-45-12-33(54)7-8-39(45)55(18-47(63)75-23-70-29(3)58)19-48(64)76-24-71-30(4)59/h7-8,11-17H,9-10,18-26H2,1-6H3
InChIKeyOVVUVQNCWUFHRG-UHFFFAOYSA-N
MW1147.85 g/mol
LogP5.54
Rot. Bonds27

About acetyloxymethyl 2-[2-[2-[5-[3-(acetyloxymethoxy)-2,7-dichloro-6-oxoxanthen-9-yl]-2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-4-methylphenoxy]ethoxy]-N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-fluoroanilino]acetate

acetyloxymethyl 2-[2-[2-[5-[3-(acetyloxymethoxy)-2,7-dichloro-6-oxoxanthen-9-yl]-2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-4-methylphenoxy]ethoxy]-N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-fluoroanilino]acetate (PubChem CID 25155997) has the molecular formula C51H49Cl2FN2O23 and a molecular weight of 1147.85 g/mol. Its IUPAC name is acetyloxymethyl 2-[2-[2-[5-[3-(acetyloxymethoxy)-2,7-dichloro-6-oxoxanthen-9-yl]-2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-4-methylphenoxy]ethoxy]-N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-fluoroanilino]acetate.

Molecular Properties

Compound Nameacetyloxymethyl 2-[2-[2-[5-[3-(acetyloxymethoxy)-2,7-dichloro-6-oxoxanthen-9-yl]-2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-4-methylphenoxy]ethoxy]-N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-fluoroanilino]acetate
PubChem CID25155997
Molecular FormulaC51H49Cl2FN2O23
Molecular Weight1147.85 g/mol
Exact Mass1146.21
IUPAC Nameacetyloxymethyl 2-[2-[2-[5-[3-(acetyloxymethoxy)-2,7-dichloro-6-oxoxanthen-9-yl]-2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-4-methylphenoxy]ethoxy]-N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-fluoroanilino]acetate
SMILESCC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(F)cc1OCCOc1cc(-c2c3cc(Cl)c(=O)cc-3oc3cc(OCOC(C)=O)c(Cl)cc23)c(C)cc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O
InChIInChI=1S/C51H49Cl2FN2O23/c1-27-11-40(56(20-49(65)77-25-72-31(5)60)21-50(66)78-26-73-32(6)61)46(15-34(27)51-35-13-37(52)41(62)16-42(35)79-43-17-44(38(53)14-36(43)51)74-22-69-28(2)57)68-10-9-67-45-12-33(54)7-8-39(45)55(18-47(63)75-23-70-29(3)58)19-48(64)76-24-71-30(4)59/h7-8,11-17H,9-10,18-26H2,1-6H3
InChIKeyOVVUVQNCWUFHRG-UHFFFAOYSA-N
XLogP5.54
TPSA301.08 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds27
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001147.85
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

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'}

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Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 2-[2-[2-[5-[3-(acetyloxymethoxy)-2,7-dichloro-6-oxoxanthen-9-yl]-2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-4-methylphenoxy]ethoxy]-N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-fluoroanilino]acetate?
The IUPAC name of acetyloxymethyl 2-[2-[2-[5-[3-(acetyloxymethoxy)-2,7-dichloro-6-oxoxanthen-9-yl]-2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-4-methylphenoxy]ethoxy]-N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-fluoroanilino]acetate (CID 25155997) is acetyloxymethyl 2-[2-[2-[5-[3-(acetyloxymethoxy)-2,7-dichloro-6-oxoxanthen-9-yl]-2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-4-methylphenoxy]ethoxy]-N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-fluoroanilino]acetate.
What is the SMILES notation for acetyloxymethyl 2-[2-[2-[5-[3-(acetyloxymethoxy)-2,7-dichloro-6-oxoxanthen-9-yl]-2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-4-methylphenoxy]ethoxy]-N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-fluoroanilino]acetate?
The canonical SMILES for acetyloxymethyl 2-[2-[2-[5-[3-(acetyloxymethoxy)-2,7-dichloro-6-oxoxanthen-9-yl]-2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-4-methylphenoxy]ethoxy]-N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-fluoroanilino]acetate is CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(F)cc1OCCOc1cc(-c2c3cc(Cl)c(=O)cc-3oc3cc(OCOC(C)=O)c(Cl)cc23)c(C)cc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O.
What is the InChIKey of acetyloxymethyl 2-[2-[2-[5-[3-(acetyloxymethoxy)-2,7-dichloro-6-oxoxanthen-9-yl]-2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-4-methylphenoxy]ethoxy]-N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-fluoroanilino]acetate?
The InChIKey is OVVUVQNCWUFHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H49Cl2FN2O23/c1-27-11-40(56(20-49(65)77-25-72-31(5)60)21-50(66)78-26-73-32(6)61)46(15-34(27)51-35-13-37(52)41(62)16-42(35)79-43-17-44(38(53)14-36(43)51)74-22-69-28(2)57)68-10-9-67-45-12-33(54)7-8-39(45)55(18-47(63)75-23-70-29(3)58)19-48(64)76-24-71-30(4)59/h7-8,11-17H,9-10,18-26H2,1-6H3.
What are the key properties of acetyloxymethyl 2-[2-[2-[5-[3-(acetyloxymethoxy)-2,7-dichloro-6-oxoxanthen-9-yl]-2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-4-methylphenoxy]ethoxy]-N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-fluoroanilino]acetate?
acetyloxymethyl 2-[2-[2-[5-[3-(acetyloxymethoxy)-2,7-dichloro-6-oxoxanthen-9-yl]-2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-4-methylphenoxy]ethoxy]-N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-fluoroanilino]acetate has a molecular weight of 1147.85 g/mol, XLogP of 5.54, 27 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 2-[2-[2-[5-[3-(acetyloxymethoxy)-2,7-dichloro-6-oxoxanthen-9-yl]-2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-4-methylphenoxy]ethoxy]-N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-fluoroanilino]acetate is sourced from PubChem (CID 25155997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).