6-[5-[(3-aminophenyl)methoxy]-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one

C22H19NO5 — CID 54728228

IUPAC6-[5-[(3-aminophenyl)methoxy]-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one
SMILESCc1c(-c2cc3cc(OCc4cccc(N)c4)ccc3o2)oc(=O)c(C)c1O
InChIInChI=1S/C22H19NO5/c1-12-20(24)13(2)22(25)28-21(12)19-10-15-9-17(6-7-18(15)27-19)26-11-14-4-3-5-16(23)8-14/h3-10,24H,11,23H2,1-2H3
InChIKeyNEJFBSHUDIAIER-UHFFFAOYSA-N
MW377.40 g/mol
LogP4.54
Rot. Bonds4

About 6-[5-[(3-aminophenyl)methoxy]-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one

6-[5-[(3-aminophenyl)methoxy]-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one (PubChem CID 54728228) has the molecular formula C22H19NO5 and a molecular weight of 377.40 g/mol. Its IUPAC name is 6-[5-[(3-aminophenyl)methoxy]-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one.

Molecular Properties

Compound Name6-[5-[(3-aminophenyl)methoxy]-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one
PubChem CID54728228
Molecular FormulaC22H19NO5
Molecular Weight377.40 g/mol
Exact Mass377.13
IUPAC Name6-[5-[(3-aminophenyl)methoxy]-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one
SMILESCc1c(-c2cc3cc(OCc4cccc(N)c4)ccc3o2)oc(=O)c(C)c1O
InChIInChI=1S/C22H19NO5/c1-12-20(24)13(2)22(25)28-21(12)19-10-15-9-17(6-7-18(15)27-19)26-11-14-4-3-5-16(23)8-14/h3-10,24H,11,23H2,1-2H3
InChIKeyNEJFBSHUDIAIER-UHFFFAOYSA-N
XLogP4.54
TPSA98.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[5-[(3,5-dimethylphenyl)methoxy]-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one
CID 54732123
tert-butyl N-[3-[[2-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-1-benzofuran-5-yl]oxymethyl]phenyl]carbamate
CID 54733738
4-hydroxy-6-[6-[(3-methoxyphenyl)methoxy]-1-benzofuran-2-yl]-3,5-dimethylpyran-2-one
CID 54728020
4-hydroxy-3,5-dimethyl-6-[5-[[2-(trifluoromethyl)phenyl]methoxy]-1-benzofuran-2-yl]pyran-2-one
CID 54727870
6-[5-(2-cyclohexylethoxy)-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one
CID 54736746
[3,5-dimethyl-2-[5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxy]-1-benzofuran-2-yl]-6-oxopyran-4-yl] acetate
CID 18505769
1-[[2-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-1-benzofuran-5-yl]methyl]imidazolidin-2-one
CID 54736082
6-[6-(2-cyclohexylethoxy)-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one
CID 54733152
4-hydroxy-3,5-dimethyl-6-[6-(2-morpholin-4-ylethoxy)-1-benzofuran-2-yl]pyran-2-one
CID 54738935
6-[6-(3-cyclohexylpropoxy)-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one
CID 54729589
2-oxo-6-phenylmethoxychromene-3-carbaldehyde
CID 135313712
1-[2-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-1-benzofuran-5-yl]piperazine-2,3-dione
CID 54726650

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(3-aminophenyl)methoxy]-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one?
The IUPAC name of 6-[5-[(3-aminophenyl)methoxy]-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one (CID 54728228) is 6-[5-[(3-aminophenyl)methoxy]-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one.
What is the SMILES notation for 6-[5-[(3-aminophenyl)methoxy]-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one?
The canonical SMILES for 6-[5-[(3-aminophenyl)methoxy]-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one is Cc1c(-c2cc3cc(OCc4cccc(N)c4)ccc3o2)oc(=O)c(C)c1O.
What is the InChIKey of 6-[5-[(3-aminophenyl)methoxy]-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one?
The InChIKey is NEJFBSHUDIAIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5/c1-12-20(24)13(2)22(25)28-21(12)19-10-15-9-17(6-7-18(15)27-19)26-11-14-4-3-5-16(23)8-14/h3-10,24H,11,23H2,1-2H3.
What are the key properties of 6-[5-[(3-aminophenyl)methoxy]-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one?
6-[5-[(3-aminophenyl)methoxy]-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one has a molecular weight of 377.40 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(3-aminophenyl)methoxy]-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one is sourced from PubChem (CID 54728228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).