1-O-methyl 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-(benzhydrylideneamino)hexanedioate

C25H23F8NO4 — CID 164888081

IUPAC1-O-methyl 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-(benzhydrylideneamino)hexanedioate
SMILESCOC(=O)CC(CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23F8NO4/c1-37-20(36)14-18(34-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17)12-13-19(35)38-15-23(28,29)25(32,33)24(30,31)22(26)27/h2-11,18,22H,12-15H2,1H3
InChIKeyBSUAODXMEWAWKB-UHFFFAOYSA-N
MW553.45 g/mol
LogP5.95
Rot. Bonds13

About 1-O-methyl 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-(benzhydrylideneamino)hexanedioate

1-O-methyl 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-(benzhydrylideneamino)hexanedioate (PubChem CID 164888081) has the molecular formula C25H23F8NO4 and a molecular weight of 553.45 g/mol. Its IUPAC name is 1-O-methyl 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-(benzhydrylideneamino)hexanedioate.

Molecular Properties

Compound Name1-O-methyl 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-(benzhydrylideneamino)hexanedioate
PubChem CID164888081
Molecular FormulaC25H23F8NO4
Molecular Weight553.45 g/mol
Exact Mass553.15
IUPAC Name1-O-methyl 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-(benzhydrylideneamino)hexanedioate
SMILESCOC(=O)CC(CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23F8NO4/c1-37-20(36)14-18(34-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17)12-13-19(35)38-15-23(28,29)25(32,33)24(30,31)22(26)27/h2-11,18,22H,12-15H2,1H3
InChIKeyBSUAODXMEWAWKB-UHFFFAOYSA-N
XLogP5.95
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.45
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-O-methyl 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-(benzhydrylideneamino)hexanedioate with MolForge

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Related Compounds

Tert-butyl 2-((diphenylmethylene)amino)-5,5,5-trifluoropentanoate
CID 86695928
Ethyl 2-[(diphenylmethylidene)amino]-5,5,6,6,7,7,8,8,8-nonafluorooctanoate
CID 14369844
n-(Diphenylmethylene)-4-fluoro-dl-leucine, ethyl ester
CID 118703503
ethyl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate
CID 10732018
ethyl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate
CID 10738948
propan-2-yl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate
CID 134870657
Methyl 3-((diphenylmethylene)amino)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate
CID 164888057
Methyl 4-((diphenylmethylene)amino)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoate
CID 164888124
Methyl 3-((diphenylmethylene)amino)-4-(2,4,5-trifluorophenyl)butanoate
CID 164888169
Ethyl 2-((diphenylmethylene)amino)-4-methylpent-4-enoate
CID 15610108
Diethyl 2-((diphenylmethylene)amino)-3-(trifluoromethyl)pentanedioate
CID 11133861
Leucine, N-(diphenylmethylene)-4-fluoro-, ethyl ester
CID 11371252

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-(benzhydrylideneamino)hexanedioate?
The IUPAC name of 1-O-methyl 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-(benzhydrylideneamino)hexanedioate (CID 164888081) is 1-O-methyl 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-(benzhydrylideneamino)hexanedioate.
What is the SMILES notation for 1-O-methyl 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-(benzhydrylideneamino)hexanedioate?
The canonical SMILES for 1-O-methyl 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-(benzhydrylideneamino)hexanedioate is COC(=O)CC(CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-O-methyl 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-(benzhydrylideneamino)hexanedioate?
The InChIKey is BSUAODXMEWAWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F8NO4/c1-37-20(36)14-18(34-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17)12-13-19(35)38-15-23(28,29)25(32,33)24(30,31)22(26)27/h2-11,18,22H,12-15H2,1H3.
What are the key properties of 1-O-methyl 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-(benzhydrylideneamino)hexanedioate?
1-O-methyl 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-(benzhydrylideneamino)hexanedioate has a molecular weight of 553.45 g/mol, XLogP of 5.95, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-(benzhydrylideneamino)hexanedioate is sourced from PubChem (CID 164888081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).