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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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).