8-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one

C24H29NO3 — CID 5428643

IUPAC8-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one
SMILESCC(C)CN(Cc1c(O)ccc2c(=O)c(-c3ccccc3)coc12)CC(C)C
InChIInChI=1S/C24H29NO3/c1-16(2)12-25(13-17(3)4)14-20-22(26)11-10-19-23(27)21(15-28-24(19)20)18-8-6-5-7-9-18/h5-11,15-17,26H,12-14H2,1-4H3
InChIKeyYZRZHQQMBWDZIF-UHFFFAOYSA-N
MW379.50 g/mol
LogP5.28
Rot. Bonds7

About 8-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one

8-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one (PubChem CID 5428643) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is 8-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one.

Molecular Properties

Compound Name8-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one
PubChem CID5428643
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name8-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one
SMILESCC(C)CN(Cc1c(O)ccc2c(=O)c(-c3ccccc3)coc12)CC(C)C
InChIInChI=1S/C24H29NO3/c1-16(2)12-25(13-17(3)4)14-20-22(26)11-10-19-23(27)21(15-28-24(19)20)18-8-6-5-7-9-18/h5-11,15-17,26H,12-14H2,1-4H3
InChIKeyYZRZHQQMBWDZIF-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': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one?
The IUPAC name of 8-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one (CID 5428643) is 8-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one.
What is the SMILES notation for 8-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one?
The canonical SMILES for 8-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one is CC(C)CN(Cc1c(O)ccc2c(=O)c(-c3ccccc3)coc12)CC(C)C.
What is the InChIKey of 8-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one?
The InChIKey is YZRZHQQMBWDZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO3/c1-16(2)12-25(13-17(3)4)14-20-22(26)11-10-19-23(27)21(15-28-24(19)20)18-8-6-5-7-9-18/h5-11,15-17,26H,12-14H2,1-4H3.
What are the key properties of 8-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one?
8-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-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 8-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one is sourced from PubChem (CID 5428643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).