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

C36H33F2NO12 — CID 89045403

IUPACmethyl 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
SMILESCOC(=O)COc1ccccc1OC(C)Oc1cc(C2c3cc(F)c(O)cc3Oc3cc(O)c(F)cc32)ccc1N(CC(=O)OC)CC(=O)OC
InChIInChI=1S/C36H33F2NO12/c1-19(49-29-8-6-5-7-28(29)48-18-35(44)47-4)50-32-11-20(9-10-25(32)39(16-33(42)45-2)17-34(43)46-3)36-21-12-23(37)26(40)14-30(21)51-31-15-27(41)24(38)13-22(31)36/h5-15,19,36,40-41H,16-18H2,1-4H3
InChIKeyLSYVWKOHOBRBGK-UHFFFAOYSA-N
MW709.65 g/mol
LogP5.17
Rot. Bonds13

About 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

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 (PubChem CID 89045403) has the molecular formula C36H33F2NO12 and a molecular weight of 709.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID89045403
Molecular FormulaC36H33F2NO12
Molecular Weight709.65 g/mol
Exact Mass709.20
IUPAC Namemethyl 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
SMILESCOC(=O)COc1ccccc1OC(C)Oc1cc(C2c3cc(F)c(O)cc3Oc3cc(O)c(F)cc32)ccc1N(CC(=O)OC)CC(=O)OC
InChIInChI=1S/C36H33F2NO12/c1-19(49-29-8-6-5-7-28(29)48-18-35(44)47-4)50-32-11-20(9-10-25(32)39(16-33(42)45-2)17-34(43)46-3)36-21-12-23(37)26(40)14-30(21)51-31-15-27(41)24(38)13-22(31)36/h5-15,19,36,40-41H,16-18H2,1-4H3
InChIKeyLSYVWKOHOBRBGK-UHFFFAOYSA-N
XLogP5.17
TPSA159.52 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.65
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)COc1ccccc1OC(C)Oc1cc(C2c3cc(F)c(O)cc3Oc3cc(O)c(F)cc32)ccc1N(CC(=O)OC)CC(=O)OC.
What is the InChIKey of 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?
The InChIKey is LSYVWKOHOBRBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F2NO12/c1-19(49-29-8-6-5-7-28(29)48-18-35(44)47-4)50-32-11-20(9-10-25(32)39(16-33(42)45-2)17-34(43)46-3)36-21-12-23(37)26(40)14-30(21)51-31-15-27(41)24(38)13-22(31)36/h5-15,19,36,40-41H,16-18H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 709.65 g/mol, XLogP of 5.17, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89045403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).