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

C30H31NO2Si — CID 169269046

IUPAC3,6-dimethyl-2-phenyl-8-[(1R)-1-[2-(2-trimethylsilylethynyl)anilino]ethyl]chromen-4-one
SMILESCc1cc([C@@H](C)Nc2ccccc2C#C[Si](C)(C)C)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C30H31NO2Si/c1-20-18-25(22(3)31-27-15-11-10-12-23(27)16-17-34(4,5)6)30-26(19-20)28(32)21(2)29(33-30)24-13-8-7-9-14-24/h7-15,18-19,22,31H,1-6H3/t22-/m1/s1
InChIKeyGIOIVSCRGKRBQP-JOCHJYFZSA-N
MW465.67 g/mol
LogP7.48
Rot. Bonds4

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

3,6-dimethyl-2-phenyl-8-[(1R)-1-[2-(2-trimethylsilylethynyl)anilino]ethyl]chromen-4-one (PubChem CID 169269046) has the molecular formula C30H31NO2Si and a molecular weight of 465.67 g/mol. Its IUPAC name is 3,6-dimethyl-2-phenyl-8-[(1R)-1-[2-(2-trimethylsilylethynyl)anilino]ethyl]chromen-4-one.

Molecular Properties

Compound Name3,6-dimethyl-2-phenyl-8-[(1R)-1-[2-(2-trimethylsilylethynyl)anilino]ethyl]chromen-4-one
PubChem CID169269046
Molecular FormulaC30H31NO2Si
Molecular Weight465.67 g/mol
Exact Mass465.21
IUPAC Name3,6-dimethyl-2-phenyl-8-[(1R)-1-[2-(2-trimethylsilylethynyl)anilino]ethyl]chromen-4-one
SMILESCc1cc([C@@H](C)Nc2ccccc2C#C[Si](C)(C)C)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C30H31NO2Si/c1-20-18-25(22(3)31-27-15-11-10-12-23(27)16-17-34(4,5)6)30-26(19-20)28(32)21(2)29(33-30)24-13-8-7-9-14-24/h7-15,18-19,22,31H,1-6H3/t22-/m1/s1
InChIKeyGIOIVSCRGKRBQP-JOCHJYFZSA-N
XLogP7.48
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.67
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
8-[1-[(2-fluoro-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270678
2-chloro-6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzonitrile
CID 169269826
8-[(1R)-1-[[2-(difluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169269764
3,6-dimethyl-2-phenyl-8-[1-[2-(2,2,2-trifluoro-1-hydroxyethyl)anilino]ethyl]chromen-4-one
CID 169269536
8-[(1R)-1-[(2-chloro-6-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174170947
8-[(1R)-1-(2-dimethoxyphosphorylanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270405
2-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]benzonitrile
CID 170422973
3,6-dimethyl-8-[1-[(3-methyl-1,2-thiazol-5-yl)amino]ethyl]-2-phenylchromen-4-one
CID 174170707
8-[1-[[2-(2-fluorophenyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174203272
8-[(1R)-1-[[2-(2,6-difluorophenyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174170867

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-phenyl-8-[(1R)-1-[2-(2-trimethylsilylethynyl)anilino]ethyl]chromen-4-one?
The IUPAC name of 3,6-dimethyl-2-phenyl-8-[(1R)-1-[2-(2-trimethylsilylethynyl)anilino]ethyl]chromen-4-one (CID 169269046) is 3,6-dimethyl-2-phenyl-8-[(1R)-1-[2-(2-trimethylsilylethynyl)anilino]ethyl]chromen-4-one.
What is the SMILES notation for 3,6-dimethyl-2-phenyl-8-[(1R)-1-[2-(2-trimethylsilylethynyl)anilino]ethyl]chromen-4-one?
The canonical SMILES for 3,6-dimethyl-2-phenyl-8-[(1R)-1-[2-(2-trimethylsilylethynyl)anilino]ethyl]chromen-4-one is Cc1cc([C@@H](C)Nc2ccccc2C#C[Si](C)(C)C)c2oc(-c3ccccc3)c(C)c(=O)c2c1.
What is the InChIKey of 3,6-dimethyl-2-phenyl-8-[(1R)-1-[2-(2-trimethylsilylethynyl)anilino]ethyl]chromen-4-one?
The InChIKey is GIOIVSCRGKRBQP-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H31NO2Si/c1-20-18-25(22(3)31-27-15-11-10-12-23(27)16-17-34(4,5)6)30-26(19-20)28(32)21(2)29(33-30)24-13-8-7-9-14-24/h7-15,18-19,22,31H,1-6H3/t22-/m1/s1.
What are the key properties of 3,6-dimethyl-2-phenyl-8-[(1R)-1-[2-(2-trimethylsilylethynyl)anilino]ethyl]chromen-4-one?
3,6-dimethyl-2-phenyl-8-[(1R)-1-[2-(2-trimethylsilylethynyl)anilino]ethyl]chromen-4-one has a molecular weight of 465.67 g/mol, XLogP of 7.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-phenyl-8-[(1R)-1-[2-(2-trimethylsilylethynyl)anilino]ethyl]chromen-4-one is sourced from PubChem (CID 169269046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).