8-[[butyl(ethyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one

C22H25NO3 — CID 23849799

IUPAC8-[[butyl(ethyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one
SMILESCCCCN(CC)Cc1c(O)ccc2c(=O)c(-c3ccccc3)coc12
InChIInChI=1S/C22H25NO3/c1-3-5-13-23(4-2)14-18-20(24)12-11-17-21(25)19(15-26-22(17)18)16-9-7-6-8-10-16/h6-12,15,24H,3-5,13-14H2,1-2H3
InChIKeyUFACNJLJIQKRGC-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.79
Rot. Bonds7

About 8-[[butyl(ethyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one

8-[[butyl(ethyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one (PubChem CID 23849799) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 8-[[butyl(ethyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one.

Molecular Properties

Compound Name8-[[butyl(ethyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one
PubChem CID23849799
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name8-[[butyl(ethyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one
SMILESCCCCN(CC)Cc1c(O)ccc2c(=O)c(-c3ccccc3)coc12
InChIInChI=1S/C22H25NO3/c1-3-5-13-23(4-2)14-18-20(24)12-11-17-21(25)19(15-26-22(17)18)16-9-7-6-8-10-16/h6-12,15,24H,3-5,13-14H2,1-2H3
InChIKeyUFACNJLJIQKRGC-UHFFFAOYSA-N
XLogP4.79
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.79
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-[[butyl(ethyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one?
The IUPAC name of 8-[[butyl(ethyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one (CID 23849799) is 8-[[butyl(ethyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one.
What is the SMILES notation for 8-[[butyl(ethyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one?
The canonical SMILES for 8-[[butyl(ethyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one is CCCCN(CC)Cc1c(O)ccc2c(=O)c(-c3ccccc3)coc12.
What is the InChIKey of 8-[[butyl(ethyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one?
The InChIKey is UFACNJLJIQKRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-3-5-13-23(4-2)14-18-20(24)12-11-17-21(25)19(15-26-22(17)18)16-9-7-6-8-10-16/h6-12,15,24H,3-5,13-14H2,1-2H3.
What are the key properties of 8-[[butyl(ethyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one?
8-[[butyl(ethyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one has a molecular weight of 351.45 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[butyl(ethyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one is sourced from PubChem (CID 23849799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).