bis(4-fluoro-2-[[(5-fluoro-3-methyl-2-oxidophenyl)methyl-(2-oxidoethyl)amino]methyl]-6-methylphenolate);bis(oxygen(2-));bis(vanadium)

C36H36F4N2O8V2-10 — CID 139046226

IUPACbis(4-fluoro-2-[[(5-fluoro-3-methyl-2-oxidophenyl)methyl-(2-oxidoethyl)amino]methyl]-6-methylphenolate);bis(oxygen(2-));bis(vanadium)
SMILESCc1cc(F)cc(CN(CC[O-])Cc2cc(F)cc(C)c2[O-])c1[O-].Cc1cc(F)cc(CN(CC[O-])Cc2cc(F)cc(C)c2[O-])c1[O-].[O-2].[O-2].[V].[V]
InChIInChI=1S/2C18H20F2NO3.2O.2V/c2*1-11-5-15(19)7-13(17(11)23)9-21(3-4-22)10-14-8-16(20)6-12(2)18(14)24;;;;/h2*5-8,23-24H,3-4,9-10H2,1-2H3;;;;/q2*-1;2*-2;;/p-4
InChIKeyIQKQKVZEDUKPSQ-UHFFFAOYSA-J
MW802.57 g/mol
LogP1.94
Rot. Bonds12

About bis(4-fluoro-2-[[(5-fluoro-3-methyl-2-oxidophenyl)methyl-(2-oxidoethyl)amino]methyl]-6-methylphenolate);bis(oxygen(2-));bis(vanadium)

bis(4-fluoro-2-[[(5-fluoro-3-methyl-2-oxidophenyl)methyl-(2-oxidoethyl)amino]methyl]-6-methylphenolate);bis(oxygen(2-));bis(vanadium) (PubChem CID 139046226) has the molecular formula C36H36F4N2O8V2-10 and a molecular weight of 802.57 g/mol. Its IUPAC name is bis(4-fluoro-2-[[(5-fluoro-3-methyl-2-oxidophenyl)methyl-(2-oxidoethyl)amino]methyl]-6-methylphenolate);bis(oxygen(2-));bis(vanadium).

Molecular Properties

Compound Namebis(4-fluoro-2-[[(5-fluoro-3-methyl-2-oxidophenyl)methyl-(2-oxidoethyl)amino]methyl]-6-methylphenolate);bis(oxygen(2-));bis(vanadium)
PubChem CID139046226
Molecular FormulaC36H36F4N2O8V2-10
Molecular Weight802.57 g/mol
Exact Mass802.13
IUPAC Namebis(4-fluoro-2-[[(5-fluoro-3-methyl-2-oxidophenyl)methyl-(2-oxidoethyl)amino]methyl]-6-methylphenolate);bis(oxygen(2-));bis(vanadium)
SMILESCc1cc(F)cc(CN(CC[O-])Cc2cc(F)cc(C)c2[O-])c1[O-].Cc1cc(F)cc(CN(CC[O-])Cc2cc(F)cc(C)c2[O-])c1[O-].[O-2].[O-2].[V].[V]
InChIInChI=1S/2C18H20F2NO3.2O.2V/c2*1-11-5-15(19)7-13(17(11)23)9-21(3-4-22)10-14-8-16(20)6-12(2)18(14)24;;;;/h2*5-8,23-24H,3-4,9-10H2,1-2H3;;;;/q2*-1;2*-2;;/p-4
InChIKeyIQKQKVZEDUKPSQ-UHFFFAOYSA-J
XLogP1.94
TPSA201.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500802.57
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze bis(4-fluoro-2-[[(5-fluoro-3-methyl-2-oxidophenyl)methyl-(2-oxidoethyl)amino]methyl]-6-methylphenolate);bis(oxygen(2-));bis(vanadium) 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 bis(4-fluoro-2-[[(5-fluoro-3-methyl-2-oxidophenyl)methyl-(2-oxidoethyl)amino]methyl]-6-methylphenolate);bis(oxygen(2-));bis(vanadium)?
The IUPAC name of bis(4-fluoro-2-[[(5-fluoro-3-methyl-2-oxidophenyl)methyl-(2-oxidoethyl)amino]methyl]-6-methylphenolate);bis(oxygen(2-));bis(vanadium) (CID 139046226) is bis(4-fluoro-2-[[(5-fluoro-3-methyl-2-oxidophenyl)methyl-(2-oxidoethyl)amino]methyl]-6-methylphenolate);bis(oxygen(2-));bis(vanadium).
What is the SMILES notation for bis(4-fluoro-2-[[(5-fluoro-3-methyl-2-oxidophenyl)methyl-(2-oxidoethyl)amino]methyl]-6-methylphenolate);bis(oxygen(2-));bis(vanadium)?
The canonical SMILES for bis(4-fluoro-2-[[(5-fluoro-3-methyl-2-oxidophenyl)methyl-(2-oxidoethyl)amino]methyl]-6-methylphenolate);bis(oxygen(2-));bis(vanadium) is Cc1cc(F)cc(CN(CC[O-])Cc2cc(F)cc(C)c2[O-])c1[O-].Cc1cc(F)cc(CN(CC[O-])Cc2cc(F)cc(C)c2[O-])c1[O-].[O-2].[O-2].[V].[V].
What is the InChIKey of bis(4-fluoro-2-[[(5-fluoro-3-methyl-2-oxidophenyl)methyl-(2-oxidoethyl)amino]methyl]-6-methylphenolate);bis(oxygen(2-));bis(vanadium)?
The InChIKey is IQKQKVZEDUKPSQ-UHFFFAOYSA-J. The full InChI is InChI=1S/2C18H20F2NO3.2O.2V/c2*1-11-5-15(19)7-13(17(11)23)9-21(3-4-22)10-14-8-16(20)6-12(2)18(14)24;;;;/h2*5-8,23-24H,3-4,9-10H2,1-2H3;;;;/q2*-1;2*-2;;/p-4.
What are the key properties of bis(4-fluoro-2-[[(5-fluoro-3-methyl-2-oxidophenyl)methyl-(2-oxidoethyl)amino]methyl]-6-methylphenolate);bis(oxygen(2-));bis(vanadium)?
bis(4-fluoro-2-[[(5-fluoro-3-methyl-2-oxidophenyl)methyl-(2-oxidoethyl)amino]methyl]-6-methylphenolate);bis(oxygen(2-));bis(vanadium) has a molecular weight of 802.57 g/mol, XLogP of 1.94, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluoro-2-[[(5-fluoro-3-methyl-2-oxidophenyl)methyl-(2-oxidoethyl)amino]methyl]-6-methylphenolate);bis(oxygen(2-));bis(vanadium) is sourced from PubChem (CID 139046226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).