3-[(4-methoxyanilino)methyl]chromen-2-one

C17H15NO3 — CID 71573903

IUPAC3-[(4-methoxyanilino)methyl]chromen-2-one
SMILESCOc1ccc(NCc2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C17H15NO3/c1-20-15-8-6-14(7-9-15)18-11-13-10-12-4-2-3-5-16(12)21-17(13)19/h2-10,18H,11H2,1H3
InChIKeyVTSLMWWWSBJNJH-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.41
Rot. Bonds4

About 3-[(4-methoxyanilino)methyl]chromen-2-one

3-[(4-methoxyanilino)methyl]chromen-2-one (PubChem CID 71573903) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[(4-methoxyanilino)methyl]chromen-2-one.

Molecular Properties

Compound Name3-[(4-methoxyanilino)methyl]chromen-2-one
PubChem CID71573903
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name3-[(4-methoxyanilino)methyl]chromen-2-one
SMILESCOc1ccc(NCc2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C17H15NO3/c1-20-15-8-6-14(7-9-15)18-11-13-10-12-4-2-3-5-16(12)21-17(13)19/h2-10,18H,11H2,1H3
InChIKeyVTSLMWWWSBJNJH-UHFFFAOYSA-N
XLogP3.41
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyanilino)methyl]chromen-2-one?
The IUPAC name of 3-[(4-methoxyanilino)methyl]chromen-2-one (CID 71573903) is 3-[(4-methoxyanilino)methyl]chromen-2-one.
What is the SMILES notation for 3-[(4-methoxyanilino)methyl]chromen-2-one?
The canonical SMILES for 3-[(4-methoxyanilino)methyl]chromen-2-one is COc1ccc(NCc2cc3ccccc3oc2=O)cc1.
What is the InChIKey of 3-[(4-methoxyanilino)methyl]chromen-2-one?
The InChIKey is VTSLMWWWSBJNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-20-15-8-6-14(7-9-15)18-11-13-10-12-4-2-3-5-16(12)21-17(13)19/h2-10,18H,11H2,1H3.
What are the key properties of 3-[(4-methoxyanilino)methyl]chromen-2-one?
3-[(4-methoxyanilino)methyl]chromen-2-one has a molecular weight of 281.31 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyanilino)methyl]chromen-2-one is sourced from PubChem (CID 71573903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).