4-[[bis(2-methylpropyl)amino]methyl]-6-hydroxy-7-phenylchromen-2-one

C24H29NO3 — CID 2006230

IUPAC4-[[bis(2-methylpropyl)amino]methyl]-6-hydroxy-7-phenylchromen-2-one
SMILESCC(C)CN(Cc1cc(=O)oc2cc(-c3ccccc3)c(O)cc12)CC(C)C
InChIInChI=1S/C24H29NO3/c1-16(2)13-25(14-17(3)4)15-19-10-24(27)28-23-12-20(22(26)11-21(19)23)18-8-6-5-7-9-18/h5-12,16-17,26H,13-15H2,1-4H3
InChIKeyXEHWSJRSCYMVBC-UHFFFAOYSA-N
MW379.50 g/mol
LogP5.28
Rot. Bonds7

About 4-[[bis(2-methylpropyl)amino]methyl]-6-hydroxy-7-phenylchromen-2-one

4-[[bis(2-methylpropyl)amino]methyl]-6-hydroxy-7-phenylchromen-2-one (PubChem CID 2006230) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is 4-[[bis(2-methylpropyl)amino]methyl]-6-hydroxy-7-phenylchromen-2-one.

Molecular Properties

Compound Name4-[[bis(2-methylpropyl)amino]methyl]-6-hydroxy-7-phenylchromen-2-one
PubChem CID2006230
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name4-[[bis(2-methylpropyl)amino]methyl]-6-hydroxy-7-phenylchromen-2-one
SMILESCC(C)CN(Cc1cc(=O)oc2cc(-c3ccccc3)c(O)cc12)CC(C)C
InChIInChI=1S/C24H29NO3/c1-16(2)13-25(14-17(3)4)15-19-10-24(27)28-23-12-20(22(26)11-21(19)23)18-8-6-5-7-9-18/h5-12,16-17,26H,13-15H2,1-4H3
InChIKeyXEHWSJRSCYMVBC-UHFFFAOYSA-N
XLogP5.28
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.50
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(dibenzylamino)methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2465808
ethyl 4-[(6-hydroxy-2-oxo-7-phenylchromen-4-yl)methyl]piperazine-1-carboxylate
CID 5152920
7-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]chromen-2-one
CID 112580823
4-[[benzyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one
CID 136513690
8-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one;perchloric acid
CID 126476262
4-[[N-(2-hydroxypropyl)anilino]methyl]-7-methylchromen-2-one
CID 51132763
7-hydroxy-4-[[(2-hydroxyphenyl)methyl-methylamino]methyl]chromen-2-one
CID 154798950
4-[[ethyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one
CID 60685720
8-[(dimethylamino)methyl]-7-hydroxy-4-phenylchromen-2-one
CID 5395997
2-[(7-bromo-2-oxochromen-4-yl)methyl-methylamino]propanoic acid
CID 62638707
7-[(2R)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one
CID 2325271
4-[[2-hydroxypropyl(methyl)amino]methyl]-7-methylchromen-2-one
CID 55061028

Frequently Asked Questions

What is the IUPAC name of 4-[[bis(2-methylpropyl)amino]methyl]-6-hydroxy-7-phenylchromen-2-one?
The IUPAC name of 4-[[bis(2-methylpropyl)amino]methyl]-6-hydroxy-7-phenylchromen-2-one (CID 2006230) is 4-[[bis(2-methylpropyl)amino]methyl]-6-hydroxy-7-phenylchromen-2-one.
What is the SMILES notation for 4-[[bis(2-methylpropyl)amino]methyl]-6-hydroxy-7-phenylchromen-2-one?
The canonical SMILES for 4-[[bis(2-methylpropyl)amino]methyl]-6-hydroxy-7-phenylchromen-2-one is CC(C)CN(Cc1cc(=O)oc2cc(-c3ccccc3)c(O)cc12)CC(C)C.
What is the InChIKey of 4-[[bis(2-methylpropyl)amino]methyl]-6-hydroxy-7-phenylchromen-2-one?
The InChIKey is XEHWSJRSCYMVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO3/c1-16(2)13-25(14-17(3)4)15-19-10-24(27)28-23-12-20(22(26)11-21(19)23)18-8-6-5-7-9-18/h5-12,16-17,26H,13-15H2,1-4H3.
What are the key properties of 4-[[bis(2-methylpropyl)amino]methyl]-6-hydroxy-7-phenylchromen-2-one?
4-[[bis(2-methylpropyl)amino]methyl]-6-hydroxy-7-phenylchromen-2-one has a molecular weight of 379.50 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bis(2-methylpropyl)amino]methyl]-6-hydroxy-7-phenylchromen-2-one is sourced from PubChem (CID 2006230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).