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

C17H15NO4 — CID 175346947

IUPAC3-[(3-hydroxy-4-methoxyanilino)methyl]chromen-4-one
SMILESCOc1ccc(NCc2coc3ccccc3c2=O)cc1O
InChIInChI=1S/C17H15NO4/c1-21-16-7-6-12(8-14(16)19)18-9-11-10-22-15-5-3-2-4-13(15)17(11)20/h2-8,10,18-19H,9H2,1H3
InChIKeyZSRIPVSNDIFZIG-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.12
Rot. Bonds4

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

3-[(3-hydroxy-4-methoxyanilino)methyl]chromen-4-one (PubChem CID 175346947) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-[(3-hydroxy-4-methoxyanilino)methyl]chromen-4-one.

Molecular Properties

Compound Name3-[(3-hydroxy-4-methoxyanilino)methyl]chromen-4-one
PubChem CID175346947
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name3-[(3-hydroxy-4-methoxyanilino)methyl]chromen-4-one
SMILESCOc1ccc(NCc2coc3ccccc3c2=O)cc1O
InChIInChI=1S/C17H15NO4/c1-21-16-7-6-12(8-14(16)19)18-9-11-10-22-15-5-3-2-4-13(15)17(11)20/h2-8,10,18-19H,9H2,1H3
InChIKeyZSRIPVSNDIFZIG-UHFFFAOYSA-N
XLogP3.12
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(trifluoromethyl)anilino]methyl]chromen-4-one
CID 175346949
3-(2-hydroxy-4,5-dimethoxyphenyl)chromen-4-one
CID 10804003
3-(anilinomethyl)-6,7-dimethylchromen-4-one
CID 170946555
3-(1-benzofuran-3-ylmethylamino)benzoic acid
CID 80701632
3-[(4-ethoxyanilino)methyl]-7-hydroxychromen-4-one
CID 175346941
N-(1-benzofuran-3-ylmethyl)-1,3-benzodioxol-5-amine
CID 80700752
5-(ethylamino)-2-methoxyphenol
CID 43743866
N-[(2-methoxyphenyl)methyl]-4-oxochromene-3-carboxamide
CID 9208576
methyl 4-(4-oxochromen-3-yl)butanoate
CID 14844821
2-methoxy-5-[(4-methoxyphenyl)methylamino]phenol
CID 43743650
4-[(3-hydroxy-4-methoxyanilino)methyl]-2-methoxyphenol
CID 43743646
3-[[(3,4-dimethoxyphenyl)methyl-[(2S)-2-hydroxypropyl]amino]methyl]chromen-4-one
CID 92581919

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-4-methoxyanilino)methyl]chromen-4-one?
The IUPAC name of 3-[(3-hydroxy-4-methoxyanilino)methyl]chromen-4-one (CID 175346947) is 3-[(3-hydroxy-4-methoxyanilino)methyl]chromen-4-one.
What is the SMILES notation for 3-[(3-hydroxy-4-methoxyanilino)methyl]chromen-4-one?
The canonical SMILES for 3-[(3-hydroxy-4-methoxyanilino)methyl]chromen-4-one is COc1ccc(NCc2coc3ccccc3c2=O)cc1O.
What is the InChIKey of 3-[(3-hydroxy-4-methoxyanilino)methyl]chromen-4-one?
The InChIKey is ZSRIPVSNDIFZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-21-16-7-6-12(8-14(16)19)18-9-11-10-22-15-5-3-2-4-13(15)17(11)20/h2-8,10,18-19H,9H2,1H3.
What are the key properties of 3-[(3-hydroxy-4-methoxyanilino)methyl]chromen-4-one?
3-[(3-hydroxy-4-methoxyanilino)methyl]chromen-4-one has a molecular weight of 297.31 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-4-methoxyanilino)methyl]chromen-4-one is sourced from PubChem (CID 175346947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).