2-[3-[4-[2-(ethylamino)ethoxy]-3,5-dimethylbenzoyl]-1-benzofuran-2-yl]acetic acid

C23H25NO5 — CID 143124594

IUPAC2-[3-[4-[2-(ethylamino)ethoxy]-3,5-dimethylbenzoyl]-1-benzofuran-2-yl]acetic acid
SMILESCCNCCOc1c(C)cc(C(=O)c2c(CC(=O)O)oc3ccccc23)cc1C
InChIInChI=1S/C23H25NO5/c1-4-24-9-10-28-23-14(2)11-16(12-15(23)3)22(27)21-17-7-5-6-8-18(17)29-19(21)13-20(25)26/h5-8,11-12,24H,4,9-10,13H2,1-3H3,(H,25,26)
InChIKeyRRZUYWYRVUWXQZ-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.90
Rot. Bonds9

About 2-[3-[4-[2-(ethylamino)ethoxy]-3,5-dimethylbenzoyl]-1-benzofuran-2-yl]acetic acid

2-[3-[4-[2-(ethylamino)ethoxy]-3,5-dimethylbenzoyl]-1-benzofuran-2-yl]acetic acid (PubChem CID 143124594) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[3-[4-[2-(ethylamino)ethoxy]-3,5-dimethylbenzoyl]-1-benzofuran-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[2-(ethylamino)ethoxy]-3,5-dimethylbenzoyl]-1-benzofuran-2-yl]acetic acid
PubChem CID143124594
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name2-[3-[4-[2-(ethylamino)ethoxy]-3,5-dimethylbenzoyl]-1-benzofuran-2-yl]acetic acid
SMILESCCNCCOc1c(C)cc(C(=O)c2c(CC(=O)O)oc3ccccc23)cc1C
InChIInChI=1S/C23H25NO5/c1-4-24-9-10-28-23-14(2)11-16(12-15(23)3)22(27)21-17-7-5-6-8-18(17)29-19(21)13-20(25)26/h5-8,11-12,24H,4,9-10,13H2,1-3H3,(H,25,26)
InChIKeyRRZUYWYRVUWXQZ-UHFFFAOYSA-N
XLogP3.90
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-(ethylamino)ethoxy]-3,5-dimethylbenzoyl]-1-benzofuran-2-yl]acetic acid?
The IUPAC name of 2-[3-[4-[2-(ethylamino)ethoxy]-3,5-dimethylbenzoyl]-1-benzofuran-2-yl]acetic acid (CID 143124594) is 2-[3-[4-[2-(ethylamino)ethoxy]-3,5-dimethylbenzoyl]-1-benzofuran-2-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-[2-(ethylamino)ethoxy]-3,5-dimethylbenzoyl]-1-benzofuran-2-yl]acetic acid?
The canonical SMILES for 2-[3-[4-[2-(ethylamino)ethoxy]-3,5-dimethylbenzoyl]-1-benzofuran-2-yl]acetic acid is CCNCCOc1c(C)cc(C(=O)c2c(CC(=O)O)oc3ccccc23)cc1C.
What is the InChIKey of 2-[3-[4-[2-(ethylamino)ethoxy]-3,5-dimethylbenzoyl]-1-benzofuran-2-yl]acetic acid?
The InChIKey is RRZUYWYRVUWXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-4-24-9-10-28-23-14(2)11-16(12-15(23)3)22(27)21-17-7-5-6-8-18(17)29-19(21)13-20(25)26/h5-8,11-12,24H,4,9-10,13H2,1-3H3,(H,25,26).
What are the key properties of 2-[3-[4-[2-(ethylamino)ethoxy]-3,5-dimethylbenzoyl]-1-benzofuran-2-yl]acetic acid?
2-[3-[4-[2-(ethylamino)ethoxy]-3,5-dimethylbenzoyl]-1-benzofuran-2-yl]acetic acid has a molecular weight of 395.46 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-(ethylamino)ethoxy]-3,5-dimethylbenzoyl]-1-benzofuran-2-yl]acetic acid is sourced from PubChem (CID 143124594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).