2-[4-[[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]amino]oxan-4-yl]acetic acid

C21H27NO5 — CID 119215413

IUPAC2-[4-[[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]amino]oxan-4-yl]acetic acid
SMILESCc1cc2occ(CC(=O)NC3(CC(=O)O)CCOCC3)c2cc1C(C)C
InChIInChI=1S/C21H27NO5/c1-13(2)16-10-17-15(12-27-18(17)8-14(16)3)9-19(23)22-21(11-20(24)25)4-6-26-7-5-21/h8,10,12-13H,4-7,9,11H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyQHJRREFZUVJWGF-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.55
Rot. Bonds6

About 2-[4-[[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]amino]oxan-4-yl]acetic acid

2-[4-[[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]amino]oxan-4-yl]acetic acid (PubChem CID 119215413) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is 2-[4-[[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]amino]oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]amino]oxan-4-yl]acetic acid
PubChem CID119215413
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name2-[4-[[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]amino]oxan-4-yl]acetic acid
SMILESCc1cc2occ(CC(=O)NC3(CC(=O)O)CCOCC3)c2cc1C(C)C
InChIInChI=1S/C21H27NO5/c1-13(2)16-10-17-15(12-27-18(17)8-14(16)3)9-19(23)22-21(11-20(24)25)4-6-26-7-5-21/h8,10,12-13H,4-7,9,11H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyQHJRREFZUVJWGF-UHFFFAOYSA-N
XLogP3.55
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]amino]oxan-4-yl]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

N-(4-chlorophenyl)-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 3952241
N-[4-(carbamoylamino)phenyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 33150978
N-(2,4-dioxoimidazolidin-1-yl)-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 32905444
2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 18168407
N-[1-(1-adamantyl)ethyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 4538840
2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-piperidin-3-ylacetamide
CID 119424316
N-[(4-methoxyphenyl)methyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 3330142
2-[1-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]cyclobutyl]acetic acid
CID 119218085
2-[4-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]oxan-4-yl]acetic acid
CID 119215017
N-[3-(2-methoxyethoxy)propyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 134029690
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 3520986
2-[4-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]oxan-4-yl]acetic acid
CID 119215134

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]amino]oxan-4-yl]acetic acid?
The IUPAC name of 2-[4-[[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]amino]oxan-4-yl]acetic acid (CID 119215413) is 2-[4-[[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]amino]oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]amino]oxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-[[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]amino]oxan-4-yl]acetic acid is Cc1cc2occ(CC(=O)NC3(CC(=O)O)CCOCC3)c2cc1C(C)C.
What is the InChIKey of 2-[4-[[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]amino]oxan-4-yl]acetic acid?
The InChIKey is QHJRREFZUVJWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5/c1-13(2)16-10-17-15(12-27-18(17)8-14(16)3)9-19(23)22-21(11-20(24)25)4-6-26-7-5-21/h8,10,12-13H,4-7,9,11H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 2-[4-[[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]amino]oxan-4-yl]acetic acid?
2-[4-[[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]amino]oxan-4-yl]acetic acid has a molecular weight of 373.45 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]amino]oxan-4-yl]acetic acid is sourced from PubChem (CID 119215413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).