3,6-dimethyl-2-phenyl-8-[1-[2-(2,2,2-trifluoro-1-hydroxyethyl)anilino]ethyl]chromen-4-one

C27H24F3NO3 — CID 169269536

IUPAC3,6-dimethyl-2-phenyl-8-[1-[2-(2,2,2-trifluoro-1-hydroxyethyl)anilino]ethyl]chromen-4-one
SMILESCc1cc(C(C)Nc2ccccc2C(O)C(F)(F)F)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C27H24F3NO3/c1-15-13-20(17(3)31-22-12-8-7-11-19(22)26(33)27(28,29)30)25-21(14-15)23(32)16(2)24(34-25)18-9-5-4-6-10-18/h4-14,17,26,31,33H,1-3H3
InChIKeyFBBQKKXSBDUEKK-UHFFFAOYSA-N
MW467.49 g/mol
LogP6.85
Rot. Bonds5

About 3,6-dimethyl-2-phenyl-8-[1-[2-(2,2,2-trifluoro-1-hydroxyethyl)anilino]ethyl]chromen-4-one

3,6-dimethyl-2-phenyl-8-[1-[2-(2,2,2-trifluoro-1-hydroxyethyl)anilino]ethyl]chromen-4-one (PubChem CID 169269536) has the molecular formula C27H24F3NO3 and a molecular weight of 467.49 g/mol. Its IUPAC name is 3,6-dimethyl-2-phenyl-8-[1-[2-(2,2,2-trifluoro-1-hydroxyethyl)anilino]ethyl]chromen-4-one.

Molecular Properties

Compound Name3,6-dimethyl-2-phenyl-8-[1-[2-(2,2,2-trifluoro-1-hydroxyethyl)anilino]ethyl]chromen-4-one
PubChem CID169269536
Molecular FormulaC27H24F3NO3
Molecular Weight467.49 g/mol
Exact Mass467.17
IUPAC Name3,6-dimethyl-2-phenyl-8-[1-[2-(2,2,2-trifluoro-1-hydroxyethyl)anilino]ethyl]chromen-4-one
SMILESCc1cc(C(C)Nc2ccccc2C(O)C(F)(F)F)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C27H24F3NO3/c1-15-13-20(17(3)31-22-12-8-7-11-19(22)26(33)27(28,29)30)25-21(14-15)23(32)16(2)24(34-25)18-9-5-4-6-10-18/h4-14,17,26,31,33H,1-3H3
InChIKeyFBBQKKXSBDUEKK-UHFFFAOYSA-N
XLogP6.85
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3,6-dimethyl-2-phenyl-8-[1-[2-(2,2,2-trifluoro-1-hydroxyethyl)anilino]ethyl]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

Related Compounds

3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one
CID 169269773
8-[1-(2-bromoanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169269250
2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-5-(trifluoromethyl)benzoic acid
CID 166111310
8-[1-[(2-fluoro-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270678
tert-butyl 2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoate
CID 169270172
8-[(1R)-1-[[2-(difluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169269764
8-[(1R)-1-hydroxyethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 166111304
3-chloro-6-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-2-fluorobenzoic acid
CID 166111398
3,6-dimethyl-2-phenyl-8-[(1R)-1-[2-(2-trimethylsilylethynyl)anilino]ethyl]chromen-4-one
CID 169269046
8-[(1R)-1-(2-dimethoxyphosphorylanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270405
4-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-1-oxo-1,2-benzothiazol-3-one
CID 169269603
N-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]phenyl]sulfinylacetamide
CID 169269951

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-phenyl-8-[1-[2-(2,2,2-trifluoro-1-hydroxyethyl)anilino]ethyl]chromen-4-one?
The IUPAC name of 3,6-dimethyl-2-phenyl-8-[1-[2-(2,2,2-trifluoro-1-hydroxyethyl)anilino]ethyl]chromen-4-one (CID 169269536) is 3,6-dimethyl-2-phenyl-8-[1-[2-(2,2,2-trifluoro-1-hydroxyethyl)anilino]ethyl]chromen-4-one.
What is the SMILES notation for 3,6-dimethyl-2-phenyl-8-[1-[2-(2,2,2-trifluoro-1-hydroxyethyl)anilino]ethyl]chromen-4-one?
The canonical SMILES for 3,6-dimethyl-2-phenyl-8-[1-[2-(2,2,2-trifluoro-1-hydroxyethyl)anilino]ethyl]chromen-4-one is Cc1cc(C(C)Nc2ccccc2C(O)C(F)(F)F)c2oc(-c3ccccc3)c(C)c(=O)c2c1.
What is the InChIKey of 3,6-dimethyl-2-phenyl-8-[1-[2-(2,2,2-trifluoro-1-hydroxyethyl)anilino]ethyl]chromen-4-one?
The InChIKey is FBBQKKXSBDUEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3NO3/c1-15-13-20(17(3)31-22-12-8-7-11-19(22)26(33)27(28,29)30)25-21(14-15)23(32)16(2)24(34-25)18-9-5-4-6-10-18/h4-14,17,26,31,33H,1-3H3.
What are the key properties of 3,6-dimethyl-2-phenyl-8-[1-[2-(2,2,2-trifluoro-1-hydroxyethyl)anilino]ethyl]chromen-4-one?
3,6-dimethyl-2-phenyl-8-[1-[2-(2,2,2-trifluoro-1-hydroxyethyl)anilino]ethyl]chromen-4-one has a molecular weight of 467.49 g/mol, XLogP of 6.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-phenyl-8-[1-[2-(2,2,2-trifluoro-1-hydroxyethyl)anilino]ethyl]chromen-4-one is sourced from PubChem (CID 169269536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).