tert-butyl 2-[4-[2,7-difluoro-9-hydroxy-3,6-bis(2-methoxyethoxymethoxy)xanthen-9-yl]-2-hydroxy-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]acetate

C39H49F2NO13 — CID 68638322

IUPACtert-butyl 2-[4-[2,7-difluoro-9-hydroxy-3,6-bis(2-methoxyethoxymethoxy)xanthen-9-yl]-2-hydroxy-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]acetate
SMILESCOCCOCOc1cc2c(cc1F)C(O)(c1ccc(N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)c(O)c1)c1cc(F)c(OCOCCOC)cc1O2
InChIInChI=1S/C39H49F2NO13/c1-37(2,3)54-35(44)20-42(21-36(45)55-38(4,5)6)29-10-9-24(15-30(29)43)39(46)25-16-27(40)33(51-22-49-13-11-47-7)18-31(25)53-32-19-34(28(41)17-26(32)39)52-23-50-14-12-48-8/h9-10,15-19,43,46H,11-14,20-23H2,1-8H3
InChIKeyVJCXJFHQHVXJPK-UHFFFAOYSA-N
MW777.81 g/mol
LogP5.55
Rot. Bonds18

About tert-butyl 2-[4-[2,7-difluoro-9-hydroxy-3,6-bis(2-methoxyethoxymethoxy)xanthen-9-yl]-2-hydroxy-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]acetate

tert-butyl 2-[4-[2,7-difluoro-9-hydroxy-3,6-bis(2-methoxyethoxymethoxy)xanthen-9-yl]-2-hydroxy-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]acetate (PubChem CID 68638322) has the molecular formula C39H49F2NO13 and a molecular weight of 777.81 g/mol. Its IUPAC name is tert-butyl 2-[4-[2,7-difluoro-9-hydroxy-3,6-bis(2-methoxyethoxymethoxy)xanthen-9-yl]-2-hydroxy-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[2,7-difluoro-9-hydroxy-3,6-bis(2-methoxyethoxymethoxy)xanthen-9-yl]-2-hydroxy-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]acetate
PubChem CID68638322
Molecular FormulaC39H49F2NO13
Molecular Weight777.81 g/mol
Exact Mass777.32
IUPAC Nametert-butyl 2-[4-[2,7-difluoro-9-hydroxy-3,6-bis(2-methoxyethoxymethoxy)xanthen-9-yl]-2-hydroxy-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]acetate
SMILESCOCCOCOc1cc2c(cc1F)C(O)(c1ccc(N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)c(O)c1)c1cc(F)c(OCOCCOC)cc1O2
InChIInChI=1S/C39H49F2NO13/c1-37(2,3)54-35(44)20-42(21-36(45)55-38(4,5)6)29-10-9-24(15-30(29)43)39(46)25-16-27(40)33(51-22-49-13-11-47-7)18-31(25)53-32-19-34(28(41)17-26(32)39)52-23-50-14-12-48-8/h9-10,15-19,43,46H,11-14,20-23H2,1-8H3
InChIKeyVJCXJFHQHVXJPK-UHFFFAOYSA-N
XLogP5.55
TPSA160.91 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.81
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl 2-[4-[2,7-difluoro-9-hydroxy-3,6-bis(2-methoxyethoxymethoxy)xanthen-9-yl]-2-hydroxy-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]acetate with MolForge

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Related Compounds

Fluo-4
CID 25058176
Methyl 2-[18-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-14-yl]acetate
CID 25191487
2-[18-(2,7-Difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-14-yl]acetic acid
CID 58722135
Fluo-8 AM
CID 54575324
Methyl 2-[15-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2,5,8-trioxa-11-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-yl]acetate
CID 44390564
Methyl 2-[21-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2,5,8,11,14-pentaoxa-17-azabicyclo[16.4.0]docosa-1(18),19,21-trien-17-yl]acetate
CID 44390565
2,7-Difluoro-6-hydroxy-9-[17-(2-methoxyethyl)-2,5,8,11,14-pentaoxa-17-azabicyclo[16.4.0]docosa-1(18),19,21-trien-21-yl]xanthen-3-one
CID 44390566
Fluo-4 AM
CID 4060965
Fluo-5F
CID 24802868
2-[3-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid
CID 71308203
FluoZin-3
CID 92136127
({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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2,7-difluoro-9-hydroxy-3,6-bis(2-methoxyethoxymethoxy)xanthen-9-yl]-2-hydroxy-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]acetate?
The IUPAC name of tert-butyl 2-[4-[2,7-difluoro-9-hydroxy-3,6-bis(2-methoxyethoxymethoxy)xanthen-9-yl]-2-hydroxy-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]acetate (CID 68638322) is tert-butyl 2-[4-[2,7-difluoro-9-hydroxy-3,6-bis(2-methoxyethoxymethoxy)xanthen-9-yl]-2-hydroxy-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]acetate.
What is the SMILES notation for tert-butyl 2-[4-[2,7-difluoro-9-hydroxy-3,6-bis(2-methoxyethoxymethoxy)xanthen-9-yl]-2-hydroxy-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]acetate?
The canonical SMILES for tert-butyl 2-[4-[2,7-difluoro-9-hydroxy-3,6-bis(2-methoxyethoxymethoxy)xanthen-9-yl]-2-hydroxy-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]acetate is COCCOCOc1cc2c(cc1F)C(O)(c1ccc(N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)c(O)c1)c1cc(F)c(OCOCCOC)cc1O2.
What is the InChIKey of tert-butyl 2-[4-[2,7-difluoro-9-hydroxy-3,6-bis(2-methoxyethoxymethoxy)xanthen-9-yl]-2-hydroxy-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]acetate?
The InChIKey is VJCXJFHQHVXJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49F2NO13/c1-37(2,3)54-35(44)20-42(21-36(45)55-38(4,5)6)29-10-9-24(15-30(29)43)39(46)25-16-27(40)33(51-22-49-13-11-47-7)18-31(25)53-32-19-34(28(41)17-26(32)39)52-23-50-14-12-48-8/h9-10,15-19,43,46H,11-14,20-23H2,1-8H3.
What are the key properties of tert-butyl 2-[4-[2,7-difluoro-9-hydroxy-3,6-bis(2-methoxyethoxymethoxy)xanthen-9-yl]-2-hydroxy-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]acetate?
tert-butyl 2-[4-[2,7-difluoro-9-hydroxy-3,6-bis(2-methoxyethoxymethoxy)xanthen-9-yl]-2-hydroxy-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]acetate has a molecular weight of 777.81 g/mol, XLogP of 5.55, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[2,7-difluoro-9-hydroxy-3,6-bis(2-methoxyethoxymethoxy)xanthen-9-yl]-2-hydroxy-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]acetate is sourced from PubChem (CID 68638322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).