methoxymethyl 5-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylate

C34H36F5N3O8 — CID 174282887

IUPACmethoxymethyl 5-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylate
SMILESCOCOC(=O)c1ccc2c(c1)nc(OCCOCCCCN(Cc1cc(F)c(OC(F)(F)F)c(F)c1)C(=O)OC(C)(C)C)c1ccncc12
InChIInChI=1S/C34H36F5N3O8/c1-33(2,3)50-32(44)42(19-21-15-26(35)29(27(36)16-21)49-34(37,38)39)11-5-6-12-46-13-14-47-30-24-9-10-40-18-25(24)23-8-7-22(17-28(23)41-30)31(43)48-20-45-4/h7-10,15-18H,5-6,11-14,19-20H2,1-4H3
InChIKeyFZTSRPBQUYABTN-UHFFFAOYSA-N
MW709.67 g/mol
LogP7.33
Rot. Bonds15

About methoxymethyl 5-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylate

methoxymethyl 5-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylate (PubChem CID 174282887) has the molecular formula C34H36F5N3O8 and a molecular weight of 709.67 g/mol. Its IUPAC name is methoxymethyl 5-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylate.

Molecular Properties

Compound Namemethoxymethyl 5-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylate
PubChem CID174282887
Molecular FormulaC34H36F5N3O8
Molecular Weight709.67 g/mol
Exact Mass709.24
IUPAC Namemethoxymethyl 5-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylate
SMILESCOCOC(=O)c1ccc2c(c1)nc(OCCOCCCCN(Cc1cc(F)c(OC(F)(F)F)c(F)c1)C(=O)OC(C)(C)C)c1ccncc12
InChIInChI=1S/C34H36F5N3O8/c1-33(2,3)50-32(44)42(19-21-15-26(35)29(27(36)16-21)49-34(37,38)39)11-5-6-12-46-13-14-47-30-24-9-10-40-18-25(24)23-8-7-22(17-28(23)41-30)31(43)48-20-45-4/h7-10,15-18H,5-6,11-14,19-20H2,1-4H3
InChIKeyFZTSRPBQUYABTN-UHFFFAOYSA-N
XLogP7.33
TPSA118.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.67
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methoxymethyl 5-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylate?
The IUPAC name of methoxymethyl 5-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylate (CID 174282887) is methoxymethyl 5-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylate.
What is the SMILES notation for methoxymethyl 5-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylate?
The canonical SMILES for methoxymethyl 5-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylate is COCOC(=O)c1ccc2c(c1)nc(OCCOCCCCN(Cc1cc(F)c(OC(F)(F)F)c(F)c1)C(=O)OC(C)(C)C)c1ccncc12.
What is the InChIKey of methoxymethyl 5-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylate?
The InChIKey is FZTSRPBQUYABTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F5N3O8/c1-33(2,3)50-32(44)42(19-21-15-26(35)29(27(36)16-21)49-34(37,38)39)11-5-6-12-46-13-14-47-30-24-9-10-40-18-25(24)23-8-7-22(17-28(23)41-30)31(43)48-20-45-4/h7-10,15-18H,5-6,11-14,19-20H2,1-4H3.
What are the key properties of methoxymethyl 5-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylate?
methoxymethyl 5-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylate has a molecular weight of 709.67 g/mol, XLogP of 7.33, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethyl 5-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylate is sourced from PubChem (CID 174282887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).