2-[4-[2-[2-[bis[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one

C37H35F6N3O6 — CID 129138375

IUPAC2-[4-[2-[2-[bis[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one
SMILESCc1c(OCC(F)(F)F)ccnc1CN(CCOCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1)Cc1nccc(OCC(F)(F)F)c1C
InChIInChI=1S/C37H35F6N3O6/c1-24-29(44-13-11-32(24)50-22-36(38,39)40)20-46(21-30-25(2)33(12-14-45-30)51-23-37(41,42)43)15-16-48-17-18-49-27-9-7-26(8-10-27)35-19-31(47)28-5-3-4-6-34(28)52-35/h3-14,19H,15-18,20-23H2,1-2H3
InChIKeyBAICOGJTBPUELD-UHFFFAOYSA-N
MW731.69 g/mol
LogP7.85
Rot. Bonds16

About 2-[4-[2-[2-[bis[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one

2-[4-[2-[2-[bis[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one (PubChem CID 129138375) has the molecular formula C37H35F6N3O6 and a molecular weight of 731.69 g/mol. Its IUPAC name is 2-[4-[2-[2-[bis[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one.

Molecular Properties

Compound Name2-[4-[2-[2-[bis[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one
PubChem CID129138375
Molecular FormulaC37H35F6N3O6
Molecular Weight731.69 g/mol
Exact Mass731.24
IUPAC Name2-[4-[2-[2-[bis[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one
SMILESCc1c(OCC(F)(F)F)ccnc1CN(CCOCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1)Cc1nccc(OCC(F)(F)F)c1C
InChIInChI=1S/C37H35F6N3O6/c1-24-29(44-13-11-32(24)50-22-36(38,39)40)20-46(21-30-25(2)33(12-14-45-30)51-23-37(41,42)43)15-16-48-17-18-49-27-9-7-26(8-10-27)35-19-31(47)28-5-3-4-6-34(28)52-35/h3-14,19H,15-18,20-23H2,1-2H3
InChIKeyBAICOGJTBPUELD-UHFFFAOYSA-N
XLogP7.85
TPSA96.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.69
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[2-[bis[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one 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 2-[4-[2-[2-[bis[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one?
The IUPAC name of 2-[4-[2-[2-[bis[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one (CID 129138375) is 2-[4-[2-[2-[bis[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one.
What is the SMILES notation for 2-[4-[2-[2-[bis[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one?
The canonical SMILES for 2-[4-[2-[2-[bis[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one is Cc1c(OCC(F)(F)F)ccnc1CN(CCOCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1)Cc1nccc(OCC(F)(F)F)c1C.
What is the InChIKey of 2-[4-[2-[2-[bis[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one?
The InChIKey is BAICOGJTBPUELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35F6N3O6/c1-24-29(44-13-11-32(24)50-22-36(38,39)40)20-46(21-30-25(2)33(12-14-45-30)51-23-37(41,42)43)15-16-48-17-18-49-27-9-7-26(8-10-27)35-19-31(47)28-5-3-4-6-34(28)52-35/h3-14,19H,15-18,20-23H2,1-2H3.
What are the key properties of 2-[4-[2-[2-[bis[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one?
2-[4-[2-[2-[bis[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one has a molecular weight of 731.69 g/mol, XLogP of 7.85, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-[bis[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]amino]ethoxy]ethoxy]phenyl]chromen-4-one is sourced from PubChem (CID 129138375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).