4-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]phenyl]-1-methylpyridin-2-one

C31H28N2O3 — CID 174202182

IUPAC4-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]phenyl]-1-methylpyridin-2-one
SMILESCc1cc(C(C)Nc2ccccc2-c2ccn(C)c(=O)c2)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C31H28N2O3/c1-19-16-25(31-26(17-19)29(35)20(2)30(36-31)22-10-6-5-7-11-22)21(3)32-27-13-9-8-12-24(27)23-14-15-33(4)28(34)18-23/h5-18,21,32H,1-4H3
InChIKeyOBLZXJAZQJMOCX-UHFFFAOYSA-N
MW476.58 g/mol
LogP6.62
Rot. Bonds5

About 4-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]phenyl]-1-methylpyridin-2-one

4-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]phenyl]-1-methylpyridin-2-one (PubChem CID 174202182) has the molecular formula C31H28N2O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 4-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]phenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]phenyl]-1-methylpyridin-2-one
PubChem CID174202182
Molecular FormulaC31H28N2O3
Molecular Weight476.58 g/mol
Exact Mass476.21
IUPAC Name4-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]phenyl]-1-methylpyridin-2-one
SMILESCc1cc(C(C)Nc2ccccc2-c2ccn(C)c(=O)c2)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C31H28N2O3/c1-19-16-25(31-26(17-19)29(35)20(2)30(36-31)22-10-6-5-7-11-22)21(3)32-27-13-9-8-12-24(27)23-14-15-33(4)28(34)18-23/h5-18,21,32H,1-4H3
InChIKeyOBLZXJAZQJMOCX-UHFFFAOYSA-N
XLogP6.62
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

4-[2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]phenyl]-1H-pyridin-2-one
CID 169268865
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-(2-fluorophenyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174203272
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-(1-methylpyrrol-3-yl)-8-[(1R)-1-[2-(2H-tetrazol-5-yl)anilino]ethyl]chromen-4-one
CID 174170721
8-[(1R)-1-(2-dimethoxyphosphorylanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270405
3,6-dimethyl-2-phenyl-8-[(1R)-1-[2-(2-trimethylsilylethynyl)anilino]ethyl]chromen-4-one
CID 169269046
3-[3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2-pyridinyl]-4-methyl-1,2,4-oxadiazol-5-one
CID 169270828
2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N,N-diethylbenzamide
CID 169270128
4-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-1-oxo-1,2-benzothiazol-3-one
CID 169269603

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]phenyl]-1-methylpyridin-2-one?
The IUPAC name of 4-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]phenyl]-1-methylpyridin-2-one (CID 174202182) is 4-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]phenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]phenyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]phenyl]-1-methylpyridin-2-one is Cc1cc(C(C)Nc2ccccc2-c2ccn(C)c(=O)c2)c2oc(-c3ccccc3)c(C)c(=O)c2c1.
What is the InChIKey of 4-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]phenyl]-1-methylpyridin-2-one?
The InChIKey is OBLZXJAZQJMOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O3/c1-19-16-25(31-26(17-19)29(35)20(2)30(36-31)22-10-6-5-7-11-22)21(3)32-27-13-9-8-12-24(27)23-14-15-33(4)28(34)18-23/h5-18,21,32H,1-4H3.
What are the key properties of 4-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]phenyl]-1-methylpyridin-2-one?
4-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]phenyl]-1-methylpyridin-2-one has a molecular weight of 476.58 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]phenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 174202182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).