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

C46H55F2NO13 — CID 68637794

IUPACtert-butyl 2-[4-[2,7-difluoro-9-hydroxy-3,6-bis(2-methoxyethoxymethoxy)xanthen-9-yl]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-phenylmethoxyanilino]acetate
SMILESCOCCOCOc1cc2c(cc1F)C(O)(c1ccc(N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)c(OCc3ccccc3)c1)c1cc(F)c(OCOCCOC)cc1O2
InChIInChI=1S/C46H55F2NO13/c1-44(2,3)61-42(50)25-49(26-43(51)62-45(4,5)6)36-15-14-31(20-41(36)57-27-30-12-10-9-11-13-30)46(52)32-21-34(47)39(58-28-55-18-16-53-7)23-37(32)60-38-24-40(35(48)22-33(38)46)59-29-56-19-17-54-8/h9-15,20-24,52H,16-19,25-29H2,1-8H3
InChIKeyOVIQPGFJTNUJBX-UHFFFAOYSA-N
MW867.94 g/mol
LogP7.42
Rot. Bonds21

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

tert-butyl 2-[4-[2,7-difluoro-9-hydroxy-3,6-bis(2-methoxyethoxymethoxy)xanthen-9-yl]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-phenylmethoxyanilino]acetate (PubChem CID 68637794) has the molecular formula C46H55F2NO13 and a molecular weight of 867.94 g/mol. Its IUPAC name is tert-butyl 2-[4-[2,7-difluoro-9-hydroxy-3,6-bis(2-methoxyethoxymethoxy)xanthen-9-yl]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-phenylmethoxyanilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[2,7-difluoro-9-hydroxy-3,6-bis(2-methoxyethoxymethoxy)xanthen-9-yl]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-phenylmethoxyanilino]acetate
PubChem CID68637794
Molecular FormulaC46H55F2NO13
Molecular Weight867.94 g/mol
Exact Mass867.36
IUPAC Nametert-butyl 2-[4-[2,7-difluoro-9-hydroxy-3,6-bis(2-methoxyethoxymethoxy)xanthen-9-yl]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-phenylmethoxyanilino]acetate
SMILESCOCCOCOc1cc2c(cc1F)C(O)(c1ccc(N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)c(OCc3ccccc3)c1)c1cc(F)c(OCOCCOC)cc1O2
InChIInChI=1S/C46H55F2NO13/c1-44(2,3)61-42(50)25-49(26-43(51)62-45(4,5)6)36-15-14-31(20-41(36)57-27-30-12-10-9-11-13-30)46(52)32-21-34(47)39(58-28-55-18-16-53-7)23-37(32)60-38-24-40(35(48)22-33(38)46)59-29-56-19-17-54-8/h9-15,20-24,52H,16-19,25-29H2,1-8H3
InChIKeyOVIQPGFJTNUJBX-UHFFFAOYSA-N
XLogP7.42
TPSA149.91 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.94
LogP ≤ 57.42
H-Bond Donors ≤ 51
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]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-phenylmethoxyanilino]acetate with MolForge

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Related Compounds

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
tert-butyl 2-[5-methyl-2-oxo-3-(2-phenylmethoxyphenyl)-1-benzofuran-3-yl]acetate
CID 11487603
methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-phenylmethoxyphenoxy]ethoxy]-3-fluoro-N-(2-methoxy-2-oxoethyl)anilino]acetate
CID 102005769
5-fluoro-2-methoxy-4-phenylmethoxybenzoic acid
CID 16754043
methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-phenylmethoxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-5-phenylmethoxyanilino]acetate
CID 54313950
tert-butyl 2-[2-[2-[2-[2-[2-[3,5-bis[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 86607046
2-fluoro-5-methyl-4-phenylmethoxybenzoic acid
CID 163198021
tert-butyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-(2-prop-2-enoxyethoxy)anilino]acetate
CID 140905040
tert-butyl 2-(2-methyl-4-phenylmethoxyphenyl)acetate
CID 70856270
1-ethenyl-4-(2-methoxyethoxymethoxy)-2-phenylmethoxybenzene
CID 6709920
3,4-bis(2-methoxyethoxymethoxy)-N-phenylmethoxybenzamide
CID 131887821
tert-butyl 3-(4-fluoro-3-phenylmethoxyanilino)-5-(trifluoromethyl)pyrazole-1-carboxylate
CID 177322428

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]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-phenylmethoxyanilino]acetate?
The IUPAC name of tert-butyl 2-[4-[2,7-difluoro-9-hydroxy-3,6-bis(2-methoxyethoxymethoxy)xanthen-9-yl]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-phenylmethoxyanilino]acetate (CID 68637794) is tert-butyl 2-[4-[2,7-difluoro-9-hydroxy-3,6-bis(2-methoxyethoxymethoxy)xanthen-9-yl]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-phenylmethoxyanilino]acetate.
What is the SMILES notation for tert-butyl 2-[4-[2,7-difluoro-9-hydroxy-3,6-bis(2-methoxyethoxymethoxy)xanthen-9-yl]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-phenylmethoxyanilino]acetate?
The canonical SMILES for tert-butyl 2-[4-[2,7-difluoro-9-hydroxy-3,6-bis(2-methoxyethoxymethoxy)xanthen-9-yl]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-phenylmethoxyanilino]acetate is COCCOCOc1cc2c(cc1F)C(O)(c1ccc(N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)c(OCc3ccccc3)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]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-phenylmethoxyanilino]acetate?
The InChIKey is OVIQPGFJTNUJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55F2NO13/c1-44(2,3)61-42(50)25-49(26-43(51)62-45(4,5)6)36-15-14-31(20-41(36)57-27-30-12-10-9-11-13-30)46(52)32-21-34(47)39(58-28-55-18-16-53-7)23-37(32)60-38-24-40(35(48)22-33(38)46)59-29-56-19-17-54-8/h9-15,20-24,52H,16-19,25-29H2,1-8H3.
What are the key properties of tert-butyl 2-[4-[2,7-difluoro-9-hydroxy-3,6-bis(2-methoxyethoxymethoxy)xanthen-9-yl]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-phenylmethoxyanilino]acetate?
tert-butyl 2-[4-[2,7-difluoro-9-hydroxy-3,6-bis(2-methoxyethoxymethoxy)xanthen-9-yl]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-phenylmethoxyanilino]acetate has a molecular weight of 867.94 g/mol, XLogP of 7.42, 21 rotatable bonds, 1 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]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-phenylmethoxyanilino]acetate is sourced from PubChem (CID 68637794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).