4-hydroxy-6-[5-[3-[2-(2-hydroxyphenyl)ethylamino]propyl]-1-benzofuran-2-yl]-3,5-dimethylpyran-2-one

C26H27NO5 — CID 54682753

IUPAC4-hydroxy-6-[5-[3-[2-(2-hydroxyphenyl)ethylamino]propyl]-1-benzofuran-2-yl]-3,5-dimethylpyran-2-one
SMILESCc1c(-c2cc3cc(CCCNCCc4ccccc4O)ccc3o2)oc(=O)c(C)c1O
InChIInChI=1S/C26H27NO5/c1-16-24(29)17(2)26(30)32-25(16)23-15-20-14-18(9-10-22(20)31-23)6-5-12-27-13-11-19-7-3-4-8-21(19)28/h3-4,7-10,14-15,27-29H,5-6,11-13H2,1-2H3
InChIKeyCJOCWQGZQBXZOM-UHFFFAOYSA-N
MW433.50 g/mol
LogP4.85
Rot. Bonds8

About 4-hydroxy-6-[5-[3-[2-(2-hydroxyphenyl)ethylamino]propyl]-1-benzofuran-2-yl]-3,5-dimethylpyran-2-one

4-hydroxy-6-[5-[3-[2-(2-hydroxyphenyl)ethylamino]propyl]-1-benzofuran-2-yl]-3,5-dimethylpyran-2-one (PubChem CID 54682753) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is 4-hydroxy-6-[5-[3-[2-(2-hydroxyphenyl)ethylamino]propyl]-1-benzofuran-2-yl]-3,5-dimethylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-[5-[3-[2-(2-hydroxyphenyl)ethylamino]propyl]-1-benzofuran-2-yl]-3,5-dimethylpyran-2-one
PubChem CID54682753
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Name4-hydroxy-6-[5-[3-[2-(2-hydroxyphenyl)ethylamino]propyl]-1-benzofuran-2-yl]-3,5-dimethylpyran-2-one
SMILESCc1c(-c2cc3cc(CCCNCCc4ccccc4O)ccc3o2)oc(=O)c(C)c1O
InChIInChI=1S/C26H27NO5/c1-16-24(29)17(2)26(30)32-25(16)23-15-20-14-18(9-10-22(20)31-23)6-5-12-27-13-11-19-7-3-4-8-21(19)28/h3-4,7-10,14-15,27-29H,5-6,11-13H2,1-2H3
InChIKeyCJOCWQGZQBXZOM-UHFFFAOYSA-N
XLogP4.85
TPSA95.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

GE 68
CID 133044
RO3244794
CID 10204312
(R)-1-(3-phenethylbenzofuran-2-yl)-2-(propylamino)ethanol
CID 44421028
2-[2-[[7-[3-(1-Amino-2-fluoroethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139559804
2-[2-[[7-[3-(Aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid
CID 139560126
2-[4-(Aminomethyl)-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560412
2-[2-[[7-[3-(Aminomethyl)-2-fluorophenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560541
2-[2-[[7-[3-(Aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560703
2-[2-[[7-[3-(Aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetic acid
CID 139561148
2-[2-[[7-[3-(1-Amino-2-fluoroethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid
CID 139561180
(S)-1-(3-phenethylbenzofuran-2-yl)-2-(propylamino)ethanol
CID 10471455
2-(2-((7-(3-(aminomethyl)phenyl)-2-(methoxymethyl)benzofuran-5-yl)methoxy)-5-fluorophenyl)acetic Acid
CID 139560005

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[5-[3-[2-(2-hydroxyphenyl)ethylamino]propyl]-1-benzofuran-2-yl]-3,5-dimethylpyran-2-one?
The IUPAC name of 4-hydroxy-6-[5-[3-[2-(2-hydroxyphenyl)ethylamino]propyl]-1-benzofuran-2-yl]-3,5-dimethylpyran-2-one (CID 54682753) is 4-hydroxy-6-[5-[3-[2-(2-hydroxyphenyl)ethylamino]propyl]-1-benzofuran-2-yl]-3,5-dimethylpyran-2-one.
What is the SMILES notation for 4-hydroxy-6-[5-[3-[2-(2-hydroxyphenyl)ethylamino]propyl]-1-benzofuran-2-yl]-3,5-dimethylpyran-2-one?
The canonical SMILES for 4-hydroxy-6-[5-[3-[2-(2-hydroxyphenyl)ethylamino]propyl]-1-benzofuran-2-yl]-3,5-dimethylpyran-2-one is Cc1c(-c2cc3cc(CCCNCCc4ccccc4O)ccc3o2)oc(=O)c(C)c1O.
What is the InChIKey of 4-hydroxy-6-[5-[3-[2-(2-hydroxyphenyl)ethylamino]propyl]-1-benzofuran-2-yl]-3,5-dimethylpyran-2-one?
The InChIKey is CJOCWQGZQBXZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5/c1-16-24(29)17(2)26(30)32-25(16)23-15-20-14-18(9-10-22(20)31-23)6-5-12-27-13-11-19-7-3-4-8-21(19)28/h3-4,7-10,14-15,27-29H,5-6,11-13H2,1-2H3.
What are the key properties of 4-hydroxy-6-[5-[3-[2-(2-hydroxyphenyl)ethylamino]propyl]-1-benzofuran-2-yl]-3,5-dimethylpyran-2-one?
4-hydroxy-6-[5-[3-[2-(2-hydroxyphenyl)ethylamino]propyl]-1-benzofuran-2-yl]-3,5-dimethylpyran-2-one has a molecular weight of 433.50 g/mol, XLogP of 4.85, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[5-[3-[2-(2-hydroxyphenyl)ethylamino]propyl]-1-benzofuran-2-yl]-3,5-dimethylpyran-2-one is sourced from PubChem (CID 54682753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).