3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one

C26H25NO2 — CID 169269773

IUPAC3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one
SMILESCc1cc([C@@H](C)Nc2ccccc2C)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C26H25NO2/c1-16-14-21(19(4)27-23-13-9-8-10-17(23)2)26-22(15-16)24(28)18(3)25(29-26)20-11-6-5-7-12-20/h5-15,19,27H,1-4H3/t19-/m1/s1
InChIKeyLMSCCAZOYFSWTL-LJQANCHMSA-N
MW383.49 g/mol
LogP6.56
Rot. Bonds4

About 3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one

3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one (PubChem CID 169269773) has the molecular formula C26H25NO2 and a molecular weight of 383.49 g/mol. Its IUPAC name is 3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one.

Molecular Properties

Compound Name3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one
PubChem CID169269773
Molecular FormulaC26H25NO2
Molecular Weight383.49 g/mol
Exact Mass383.19
IUPAC Name3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one
SMILESCc1cc([C@@H](C)Nc2ccccc2C)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C26H25NO2/c1-16-14-21(19(4)27-23-13-9-8-10-17(23)2)26-22(15-16)24(28)18(3)25(29-26)20-11-6-5-7-12-20/h5-15,19,27H,1-4H3/t19-/m1/s1
InChIKeyLMSCCAZOYFSWTL-LJQANCHMSA-N
XLogP6.56
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
3,6-dimethyl-2-phenyl-8-[1-[2-(2,2,2-trifluoro-1-hydroxyethyl)anilino]ethyl]chromen-4-one
CID 169269536
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
8-[(1R)-1-[[2-(difluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169269764
8-[(1R)-1-[(2-chloro-6-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174170947
4-[2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]phenyl]-1H-pyridin-2-one
CID 169268865
2-chloro-6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzonitrile
CID 169269826
N-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]phenyl]sulfinylacetamide
CID 169269951
4-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-1-oxo-1,2-benzothiazol-3-one
CID 169269603
tert-butyl 2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoate
CID 169270172

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one?
The IUPAC name of 3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one (CID 169269773) is 3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one.
What is the SMILES notation for 3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one?
The canonical SMILES for 3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one is Cc1cc([C@@H](C)Nc2ccccc2C)c2oc(-c3ccccc3)c(C)c(=O)c2c1.
What is the InChIKey of 3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one?
The InChIKey is LMSCCAZOYFSWTL-LJQANCHMSA-N. The full InChI is InChI=1S/C26H25NO2/c1-16-14-21(19(4)27-23-13-9-8-10-17(23)2)26-22(15-16)24(28)18(3)25(29-26)20-11-6-5-7-12-20/h5-15,19,27H,1-4H3/t19-/m1/s1.
What are the key properties of 3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one?
3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one has a molecular weight of 383.49 g/mol, XLogP of 6.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one is sourced from PubChem (CID 169269773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).