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

C27H28NO5P — CID 169270405

IUPAC8-[(1R)-1-(2-dimethoxyphosphorylanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one
SMILESCOP(=O)(OC)c1ccccc1N[C@H](C)c1cc(C)cc2c(=O)c(C)c(-c3ccccc3)oc12
InChIInChI=1S/C27H28NO5P/c1-17-15-21(19(3)28-23-13-9-10-14-24(23)34(30,31-4)32-5)27-22(16-17)25(29)18(2)26(33-27)20-11-7-6-8-12-20/h6-16,19,28H,1-5H3/t19-/m1/s1
InChIKeyYXUNYMYINFTIIQ-LJQANCHMSA-N
MW477.50 g/mol
LogP6.36
Rot. Bonds7

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

8-[(1R)-1-(2-dimethoxyphosphorylanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one (PubChem CID 169270405) has the molecular formula C27H28NO5P and a molecular weight of 477.50 g/mol. Its IUPAC name is 8-[(1R)-1-(2-dimethoxyphosphorylanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one.

Molecular Properties

Compound Name8-[(1R)-1-(2-dimethoxyphosphorylanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one
PubChem CID169270405
Molecular FormulaC27H28NO5P
Molecular Weight477.50 g/mol
Exact Mass477.17
IUPAC Name8-[(1R)-1-(2-dimethoxyphosphorylanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one
SMILESCOP(=O)(OC)c1ccccc1N[C@H](C)c1cc(C)cc2c(=O)c(C)c(-c3ccccc3)oc12
InChIInChI=1S/C27H28NO5P/c1-17-15-21(19(3)28-23-13-9-10-14-24(23)34(30,31-4)32-5)27-22(16-17)25(29)18(2)26(33-27)20-11-7-6-8-12-20/h6-16,19,28H,1-5H3/t19-/m1/s1
InChIKeyYXUNYMYINFTIIQ-LJQANCHMSA-N
XLogP6.36
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.50
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', '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
2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N,N-diethylbenzamide
CID 169270128
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
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-[(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

Frequently Asked Questions

What is the IUPAC name of 8-[(1R)-1-(2-dimethoxyphosphorylanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one?
The IUPAC name of 8-[(1R)-1-(2-dimethoxyphosphorylanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one (CID 169270405) is 8-[(1R)-1-(2-dimethoxyphosphorylanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one.
What is the SMILES notation for 8-[(1R)-1-(2-dimethoxyphosphorylanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one?
The canonical SMILES for 8-[(1R)-1-(2-dimethoxyphosphorylanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one is COP(=O)(OC)c1ccccc1N[C@H](C)c1cc(C)cc2c(=O)c(C)c(-c3ccccc3)oc12.
What is the InChIKey of 8-[(1R)-1-(2-dimethoxyphosphorylanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one?
The InChIKey is YXUNYMYINFTIIQ-LJQANCHMSA-N. The full InChI is InChI=1S/C27H28NO5P/c1-17-15-21(19(3)28-23-13-9-10-14-24(23)34(30,31-4)32-5)27-22(16-17)25(29)18(2)26(33-27)20-11-7-6-8-12-20/h6-16,19,28H,1-5H3/t19-/m1/s1.
What are the key properties of 8-[(1R)-1-(2-dimethoxyphosphorylanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one?
8-[(1R)-1-(2-dimethoxyphosphorylanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one has a molecular weight of 477.50 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1R)-1-(2-dimethoxyphosphorylanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one is sourced from PubChem (CID 169270405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).