4-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-6,7-dimethylchromen-2-one

C22H24FNO2 — CID 47011187

IUPAC4-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(CNC(c3ccc(F)cc3)C(C)C)c2cc1C
InChIInChI=1S/C22H24FNO2/c1-13(2)22(16-5-7-18(23)8-6-16)24-12-17-11-21(25)26-20-10-15(4)14(3)9-19(17)20/h5-11,13,22,24H,12H2,1-4H3
InChIKeyWCQRQGDAJGIPBU-UHFFFAOYSA-N
MW353.44 g/mol
LogP5.04
Rot. Bonds5

About 4-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-6,7-dimethylchromen-2-one

4-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-6,7-dimethylchromen-2-one (PubChem CID 47011187) has the molecular formula C22H24FNO2 and a molecular weight of 353.44 g/mol. Its IUPAC name is 4-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-6,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-6,7-dimethylchromen-2-one
PubChem CID47011187
Molecular FormulaC22H24FNO2
Molecular Weight353.44 g/mol
Exact Mass353.18
IUPAC Name4-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(CNC(c3ccc(F)cc3)C(C)C)c2cc1C
InChIInChI=1S/C22H24FNO2/c1-13(2)22(16-5-7-18(23)8-6-16)24-12-17-11-21(25)26-20-10-15(4)14(3)9-19(17)20/h5-11,13,22,24H,12H2,1-4H3
InChIKeyWCQRQGDAJGIPBU-UHFFFAOYSA-N
XLogP5.04
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.44
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-6,7-dimethylchromen-2-one?
The IUPAC name of 4-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-6,7-dimethylchromen-2-one (CID 47011187) is 4-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-6,7-dimethylchromen-2-one.
What is the SMILES notation for 4-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-6,7-dimethylchromen-2-one?
The canonical SMILES for 4-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-6,7-dimethylchromen-2-one is Cc1cc2oc(=O)cc(CNC(c3ccc(F)cc3)C(C)C)c2cc1C.
What is the InChIKey of 4-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-6,7-dimethylchromen-2-one?
The InChIKey is WCQRQGDAJGIPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO2/c1-13(2)22(16-5-7-18(23)8-6-16)24-12-17-11-21(25)26-20-10-15(4)14(3)9-19(17)20/h5-11,13,22,24H,12H2,1-4H3.
What are the key properties of 4-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-6,7-dimethylchromen-2-one?
4-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-6,7-dimethylchromen-2-one has a molecular weight of 353.44 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-6,7-dimethylchromen-2-one is sourced from PubChem (CID 47011187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).