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

C48H48Cl2N2O21 — CID 10153866

IUPACacetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-(2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl)phenoxy]ethoxy]-4-methylanilino]acetate
SMILESCC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(C)cc1OCCOc1cc(C2c3cc(Cl)c(O)cc3Oc3cc(O)c(Cl)cc32)ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O
InChIInChI=1S/C48H48Cl2N2O21/c1-26-6-8-36(51(18-44(59)69-22-65-27(2)53)19-45(60)70-23-66-28(3)54)42(12-26)63-10-11-64-43-13-31(48-32-14-34(49)38(57)16-40(32)73-41-17-39(58)35(50)15-33(41)48)7-9-37(43)52(20-46(61)71-24-67-29(4)55)21-47(62)72-25-68-30(5)56/h6-9,12-17,48,57-58H,10-11,18-25H2,1-5H3
InChIKeyPSFCJMNZVWZCRI-UHFFFAOYSA-N
MW1059.81 g/mol
LogP5.32
Rot. Bonds24

About acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-(2,7-dichloro-3,6-dihydroxy-9H-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-3,6-dihydroxy-9H-xanthen-9-yl)phenoxy]ethoxy]-4-methylanilino]acetate (PubChem CID 10153866) has the molecular formula C48H48Cl2N2O21 and a molecular weight of 1059.81 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-3,6-dihydroxy-9H-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-3,6-dihydroxy-9H-xanthen-9-yl)phenoxy]ethoxy]-4-methylanilino]acetate
PubChem CID10153866
Molecular FormulaC48H48Cl2N2O21
Molecular Weight1059.81 g/mol
Exact Mass1058.21
IUPAC Nameacetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-(2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl)phenoxy]ethoxy]-4-methylanilino]acetate
SMILESCC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(C)cc1OCCOc1cc(C2c3cc(Cl)c(O)cc3Oc3cc(O)c(Cl)cc32)ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O
InChIInChI=1S/C48H48Cl2N2O21/c1-26-6-8-36(51(18-44(59)69-22-65-27(2)53)19-45(60)70-23-66-28(3)54)42(12-26)63-10-11-64-43-13-31(48-32-14-34(49)38(57)16-40(32)73-41-17-39(58)35(50)15-33(41)48)7-9-37(43)52(20-46(61)71-24-67-29(4)55)21-47(62)72-25-68-30(5)56/h6-9,12-17,48,57-58H,10-11,18-25H2,1-5H3
InChIKeyPSFCJMNZVWZCRI-UHFFFAOYSA-N
XLogP5.32
TPSA285.03 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds24
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.81
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

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'}

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

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Related Compounds

N-(2-(2-(2-(Bis(carboxymethyl)amino)-5-(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenoxy)ethoxy)-4-methylphenyl)-N-(carboxymethyl)glycine
CID 104978
Fluo-3AM
CID 5086914
Fluo-3-pentaacetoxymethyl ester
CID 16213075
({2-Benzyloxy-4-[2,7-difluoro-9-hydroxy-3,6-bis-(2-methoxyethoxymethoxy)-9H xanthen-9-yl]-phenyl}-tert-butoxycarbonylmethyl-amino)-acetic acid tert-butyl ester
CID 68637794
methyl 2-[22-(2,7-difluoro-3,6-dihydroxy-9H-xanthen-9-yl)-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate
CID 23400587
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
Fluo-3 (ammonium salt)
CID 44134721
methyl 2-[4-(2,7-difluoro-3,6-dihydroxy-9H-xanthen-9-yl)-2-[1-[2-(2-methoxy-2-oxoethoxy)phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)anilino]acetate
CID 89045403
2-[2-[2-[2-[Bis(carboxymethyl)amino]-5-(4,5-dichloro-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)phenoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid
CID 132092450
Fluo-3 (pentaammonium)
CID 146156740
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
2-[2-[2-[6-[bis(carboxylatomethyl)amino]-2,3-difluorophenoxy]ethoxy]-N-(carboxylatomethyl)-4-(2,7-dichloro-3-oxido-6-oxoxanthen-9-yl)anilino]acetate
CID 4136921

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-3,6-dihydroxy-9H-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-3,6-dihydroxy-9H-xanthen-9-yl)phenoxy]ethoxy]-4-methylanilino]acetate (CID 10153866) is acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-(2,7-dichloro-3,6-dihydroxy-9H-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-3,6-dihydroxy-9H-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-3,6-dihydroxy-9H-xanthen-9-yl)phenoxy]ethoxy]-4-methylanilino]acetate is CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(C)cc1OCCOc1cc(C2c3cc(Cl)c(O)cc3Oc3cc(O)c(Cl)cc32)ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O.
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-3,6-dihydroxy-9H-xanthen-9-yl)phenoxy]ethoxy]-4-methylanilino]acetate?
The InChIKey is PSFCJMNZVWZCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48Cl2N2O21/c1-26-6-8-36(51(18-44(59)69-22-65-27(2)53)19-45(60)70-23-66-28(3)54)42(12-26)63-10-11-64-43-13-31(48-32-14-34(49)38(57)16-40(32)73-41-17-39(58)35(50)15-33(41)48)7-9-37(43)52(20-46(61)71-24-67-29(4)55)21-47(62)72-25-68-30(5)56/h6-9,12-17,48,57-58H,10-11,18-25H2,1-5H3.
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-3,6-dihydroxy-9H-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-3,6-dihydroxy-9H-xanthen-9-yl)phenoxy]ethoxy]-4-methylanilino]acetate has a molecular weight of 1059.81 g/mol, XLogP of 5.32, 24 rotatable bonds, 2 hydrogen bond donors, and 23 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-3,6-dihydroxy-9H-xanthen-9-yl)phenoxy]ethoxy]-4-methylanilino]acetate is sourced from PubChem (CID 10153866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).