3-[3-(ethylamino)-2-hydroxy-4-(3-methylbutyl)phenyl]-3-(2-methoxy-5-methylphenyl)-2-benzofuran-1-one

C29H33NO4 — CID 139783870

IUPAC3-[3-(ethylamino)-2-hydroxy-4-(3-methylbutyl)phenyl]-3-(2-methoxy-5-methylphenyl)-2-benzofuran-1-one
SMILESCCNc1c(CCC(C)C)ccc(C2(c3cc(C)ccc3OC)OC(=O)c3ccccc32)c1O
InChIInChI=1S/C29H33NO4/c1-6-30-26-20(13-11-18(2)3)14-15-23(27(26)31)29(24-17-19(4)12-16-25(24)33-5)22-10-8-7-9-21(22)28(32)34-29/h7-10,12,14-18,30-31H,6,11,13H2,1-5H3
InChIKeyKATWCYDUYOYGDH-UHFFFAOYSA-N
MW459.59 g/mol
LogP6.19
Rot. Bonds8

About 3-[3-(ethylamino)-2-hydroxy-4-(3-methylbutyl)phenyl]-3-(2-methoxy-5-methylphenyl)-2-benzofuran-1-one

3-[3-(ethylamino)-2-hydroxy-4-(3-methylbutyl)phenyl]-3-(2-methoxy-5-methylphenyl)-2-benzofuran-1-one (PubChem CID 139783870) has the molecular formula C29H33NO4 and a molecular weight of 459.59 g/mol. Its IUPAC name is 3-[3-(ethylamino)-2-hydroxy-4-(3-methylbutyl)phenyl]-3-(2-methoxy-5-methylphenyl)-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[3-(ethylamino)-2-hydroxy-4-(3-methylbutyl)phenyl]-3-(2-methoxy-5-methylphenyl)-2-benzofuran-1-one
PubChem CID139783870
Molecular FormulaC29H33NO4
Molecular Weight459.59 g/mol
Exact Mass459.24
IUPAC Name3-[3-(ethylamino)-2-hydroxy-4-(3-methylbutyl)phenyl]-3-(2-methoxy-5-methylphenyl)-2-benzofuran-1-one
SMILESCCNc1c(CCC(C)C)ccc(C2(c3cc(C)ccc3OC)OC(=O)c3ccccc32)c1O
InChIInChI=1S/C29H33NO4/c1-6-30-26-20(13-11-18(2)3)14-15-23(27(26)31)29(24-17-19(4)12-16-25(24)33-5)22-10-8-7-9-21(22)28(32)34-29/h7-10,12,14-18,30-31H,6,11,13H2,1-5H3
InChIKeyKATWCYDUYOYGDH-UHFFFAOYSA-N
XLogP6.19
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-(ethylamino)-2-hydroxy-4-(3-methylbutyl)phenyl]-3-(2-methoxy-5-methylphenyl)-2-benzofuran-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(ethylamino)-2-hydroxy-4-(3-methylbutyl)phenyl]-3-(2-methoxy-5-methylphenyl)-2-benzofuran-1-one?
The IUPAC name of 3-[3-(ethylamino)-2-hydroxy-4-(3-methylbutyl)phenyl]-3-(2-methoxy-5-methylphenyl)-2-benzofuran-1-one (CID 139783870) is 3-[3-(ethylamino)-2-hydroxy-4-(3-methylbutyl)phenyl]-3-(2-methoxy-5-methylphenyl)-2-benzofuran-1-one.
What is the SMILES notation for 3-[3-(ethylamino)-2-hydroxy-4-(3-methylbutyl)phenyl]-3-(2-methoxy-5-methylphenyl)-2-benzofuran-1-one?
The canonical SMILES for 3-[3-(ethylamino)-2-hydroxy-4-(3-methylbutyl)phenyl]-3-(2-methoxy-5-methylphenyl)-2-benzofuran-1-one is CCNc1c(CCC(C)C)ccc(C2(c3cc(C)ccc3OC)OC(=O)c3ccccc32)c1O.
What is the InChIKey of 3-[3-(ethylamino)-2-hydroxy-4-(3-methylbutyl)phenyl]-3-(2-methoxy-5-methylphenyl)-2-benzofuran-1-one?
The InChIKey is KATWCYDUYOYGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO4/c1-6-30-26-20(13-11-18(2)3)14-15-23(27(26)31)29(24-17-19(4)12-16-25(24)33-5)22-10-8-7-9-21(22)28(32)34-29/h7-10,12,14-18,30-31H,6,11,13H2,1-5H3.
What are the key properties of 3-[3-(ethylamino)-2-hydroxy-4-(3-methylbutyl)phenyl]-3-(2-methoxy-5-methylphenyl)-2-benzofuran-1-one?
3-[3-(ethylamino)-2-hydroxy-4-(3-methylbutyl)phenyl]-3-(2-methoxy-5-methylphenyl)-2-benzofuran-1-one has a molecular weight of 459.59 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(ethylamino)-2-hydroxy-4-(3-methylbutyl)phenyl]-3-(2-methoxy-5-methylphenyl)-2-benzofuran-1-one is sourced from PubChem (CID 139783870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).