2-[[methyl-[(E)-3-phenylprop-2-enyl]amino]methyl]xanthen-9-one

C24H21NO2 — CID 10760673

IUPAC2-[[methyl-[(E)-3-phenylprop-2-enyl]amino]methyl]xanthen-9-one
SMILESCN(C/C=C/c1ccccc1)Cc1ccc2oc3ccccc3c(=O)c2c1
InChIInChI=1S/C24H21NO2/c1-25(15-7-10-18-8-3-2-4-9-18)17-19-13-14-23-21(16-19)24(26)20-11-5-6-12-22(20)27-23/h2-14,16H,15,17H2,1H3/b10-7+
InChIKeyMINQIKYQILOQCD-JXMROGBWSA-N
MW355.44 g/mol
LogP5.09
Rot. Bonds5

About 2-[[methyl-[(E)-3-phenylprop-2-enyl]amino]methyl]xanthen-9-one

2-[[methyl-[(E)-3-phenylprop-2-enyl]amino]methyl]xanthen-9-one (PubChem CID 10760673) has the molecular formula C24H21NO2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-[[methyl-[(E)-3-phenylprop-2-enyl]amino]methyl]xanthen-9-one.

Molecular Properties

Compound Name2-[[methyl-[(E)-3-phenylprop-2-enyl]amino]methyl]xanthen-9-one
PubChem CID10760673
Molecular FormulaC24H21NO2
Molecular Weight355.44 g/mol
Exact Mass355.16
IUPAC Name2-[[methyl-[(E)-3-phenylprop-2-enyl]amino]methyl]xanthen-9-one
SMILESCN(C/C=C/c1ccccc1)Cc1ccc2oc3ccccc3c(=O)c2c1
InChIInChI=1S/C24H21NO2/c1-25(15-7-10-18-8-3-2-4-9-18)17-19-13-14-23-21(16-19)24(26)20-11-5-6-12-22(20)27-23/h2-14,16H,15,17H2,1H3/b10-7+
InChIKeyMINQIKYQILOQCD-JXMROGBWSA-N
XLogP5.09
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.44
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[(E)-3-phenylprop-2-enyl]amino]methyl]xanthen-9-one?
The IUPAC name of 2-[[methyl-[(E)-3-phenylprop-2-enyl]amino]methyl]xanthen-9-one (CID 10760673) is 2-[[methyl-[(E)-3-phenylprop-2-enyl]amino]methyl]xanthen-9-one.
What is the SMILES notation for 2-[[methyl-[(E)-3-phenylprop-2-enyl]amino]methyl]xanthen-9-one?
The canonical SMILES for 2-[[methyl-[(E)-3-phenylprop-2-enyl]amino]methyl]xanthen-9-one is CN(C/C=C/c1ccccc1)Cc1ccc2oc3ccccc3c(=O)c2c1.
What is the InChIKey of 2-[[methyl-[(E)-3-phenylprop-2-enyl]amino]methyl]xanthen-9-one?
The InChIKey is MINQIKYQILOQCD-JXMROGBWSA-N. The full InChI is InChI=1S/C24H21NO2/c1-25(15-7-10-18-8-3-2-4-9-18)17-19-13-14-23-21(16-19)24(26)20-11-5-6-12-22(20)27-23/h2-14,16H,15,17H2,1H3/b10-7+.
What are the key properties of 2-[[methyl-[(E)-3-phenylprop-2-enyl]amino]methyl]xanthen-9-one?
2-[[methyl-[(E)-3-phenylprop-2-enyl]amino]methyl]xanthen-9-one has a molecular weight of 355.44 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[(E)-3-phenylprop-2-enyl]amino]methyl]xanthen-9-one is sourced from PubChem (CID 10760673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).