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

C50H46Cl2F2N2O23 — CID 3626995

IUPACacetyloxymethyl 2-[4-[3-(acetyloxymethoxy)-2,7-dichloro-6-oxoxanthen-9-yl]-N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2,3-difluorophenoxy]ethoxy]anilino]acetate
SMILESCC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(OCOC(C)=O)c(Cl)cc23)cc1OCCOc1c(N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)ccc(F)c1F
InChIInChI=1S/C50H46Cl2F2N2O23/c1-26(57)69-21-74-42-16-41-33(14-35(42)52)48(32-13-34(51)39(62)15-40(32)79-41)31-6-8-37(55(17-44(63)75-22-70-27(2)58)18-45(64)76-23-71-28(3)59)43(12-31)67-10-11-68-50-38(9-7-36(53)49(50)54)56(19-46(65)77-24-72-29(4)60)20-47(66)78-25-73-30(5)61/h6-9,12-16H,10-11,17-25H2,1-5H3
InChIKeyABZBPPQDKRLSCZ-UHFFFAOYSA-N
MW1151.81 g/mol
LogP5.38
Rot. Bonds27

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

acetyloxymethyl 2-[4-[3-(acetyloxymethoxy)-2,7-dichloro-6-oxoxanthen-9-yl]-N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2,3-difluorophenoxy]ethoxy]anilino]acetate (PubChem CID 3626995) has the molecular formula C50H46Cl2F2N2O23 and a molecular weight of 1151.81 g/mol. Its IUPAC name is acetyloxymethyl 2-[4-[3-(acetyloxymethoxy)-2,7-dichloro-6-oxoxanthen-9-yl]-N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2,3-difluorophenoxy]ethoxy]anilino]acetate.

Molecular Properties

Compound Nameacetyloxymethyl 2-[4-[3-(acetyloxymethoxy)-2,7-dichloro-6-oxoxanthen-9-yl]-N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2,3-difluorophenoxy]ethoxy]anilino]acetate
PubChem CID3626995
Molecular FormulaC50H46Cl2F2N2O23
Molecular Weight1151.81 g/mol
Exact Mass1150.18
IUPAC Nameacetyloxymethyl 2-[4-[3-(acetyloxymethoxy)-2,7-dichloro-6-oxoxanthen-9-yl]-N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2,3-difluorophenoxy]ethoxy]anilino]acetate
SMILESCC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(OCOC(C)=O)c(Cl)cc23)cc1OCCOc1c(N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)ccc(F)c1F
InChIInChI=1S/C50H46Cl2F2N2O23/c1-26(57)69-21-74-42-16-41-33(14-35(42)52)48(32-13-34(51)39(62)15-40(32)79-41)31-6-8-37(55(17-44(63)75-22-70-27(2)58)18-45(64)76-23-71-28(3)59)43(12-31)67-10-11-68-50-38(9-7-36(53)49(50)54)56(19-46(65)77-24-72-29(4)60)20-47(66)78-25-73-30(5)61/h6-9,12-16H,10-11,17-25H2,1-5H3
InChIKeyABZBPPQDKRLSCZ-UHFFFAOYSA-N
XLogP5.38
TPSA301.08 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds27
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001151.81
LogP ≤ 55.38
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'}

Analyze acetyloxymethyl 2-[4-[3-(acetyloxymethoxy)-2,7-dichloro-6-oxoxanthen-9-yl]-N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2,3-difluorophenoxy]ethoxy]anilino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 2-[4-[3-(acetyloxymethoxy)-2,7-dichloro-6-oxoxanthen-9-yl]-N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2,3-difluorophenoxy]ethoxy]anilino]acetate?
The IUPAC name of acetyloxymethyl 2-[4-[3-(acetyloxymethoxy)-2,7-dichloro-6-oxoxanthen-9-yl]-N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2,3-difluorophenoxy]ethoxy]anilino]acetate (CID 3626995) is acetyloxymethyl 2-[4-[3-(acetyloxymethoxy)-2,7-dichloro-6-oxoxanthen-9-yl]-N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2,3-difluorophenoxy]ethoxy]anilino]acetate.
What is the SMILES notation for acetyloxymethyl 2-[4-[3-(acetyloxymethoxy)-2,7-dichloro-6-oxoxanthen-9-yl]-N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2,3-difluorophenoxy]ethoxy]anilino]acetate?
The canonical SMILES for acetyloxymethyl 2-[4-[3-(acetyloxymethoxy)-2,7-dichloro-6-oxoxanthen-9-yl]-N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2,3-difluorophenoxy]ethoxy]anilino]acetate is CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(OCOC(C)=O)c(Cl)cc23)cc1OCCOc1c(N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)ccc(F)c1F.
What is the InChIKey of acetyloxymethyl 2-[4-[3-(acetyloxymethoxy)-2,7-dichloro-6-oxoxanthen-9-yl]-N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2,3-difluorophenoxy]ethoxy]anilino]acetate?
The InChIKey is ABZBPPQDKRLSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46Cl2F2N2O23/c1-26(57)69-21-74-42-16-41-33(14-35(42)52)48(32-13-34(51)39(62)15-40(32)79-41)31-6-8-37(55(17-44(63)75-22-70-27(2)58)18-45(64)76-23-71-28(3)59)43(12-31)67-10-11-68-50-38(9-7-36(53)49(50)54)56(19-46(65)77-24-72-29(4)60)20-47(66)78-25-73-30(5)61/h6-9,12-16H,10-11,17-25H2,1-5H3.
What are the key properties of acetyloxymethyl 2-[4-[3-(acetyloxymethoxy)-2,7-dichloro-6-oxoxanthen-9-yl]-N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2,3-difluorophenoxy]ethoxy]anilino]acetate?
acetyloxymethyl 2-[4-[3-(acetyloxymethoxy)-2,7-dichloro-6-oxoxanthen-9-yl]-N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2,3-difluorophenoxy]ethoxy]anilino]acetate has a molecular weight of 1151.81 g/mol, XLogP of 5.38, 27 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 2-[4-[3-(acetyloxymethoxy)-2,7-dichloro-6-oxoxanthen-9-yl]-N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2,3-difluorophenoxy]ethoxy]anilino]acetate is sourced from PubChem (CID 3626995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).