2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetic acid

C21H24O3 — CID 110161305

IUPAC2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetic acid
SMILESCC(C)c1ccc(CC2(C)Cc3cc(CC(=O)O)ccc3O2)cc1
InChIInChI=1S/C21H24O3/c1-14(2)17-7-4-15(5-8-17)12-21(3)13-18-10-16(11-20(22)23)6-9-19(18)24-21/h4-10,14H,11-13H2,1-3H3,(H,22,23)
InChIKeyQYCQPAGRTQLYDV-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.37
Rot. Bonds5

About 2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetic acid

2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetic acid (PubChem CID 110161305) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetic acid
PubChem CID110161305
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetic acid
SMILESCC(C)c1ccc(CC2(C)Cc3cc(CC(=O)O)ccc3O2)cc1
InChIInChI=1S/C21H24O3/c1-14(2)17-7-4-15(5-8-17)12-21(3)13-18-10-16(11-20(22)23)6-9-19(18)24-21/h4-10,14H,11-13H2,1-3H3,(H,22,23)
InChIKeyQYCQPAGRTQLYDV-UHFFFAOYSA-N
XLogP4.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetamide
CID 124963177
3-[[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]-(2-phenylethyl)amino]propanoic acid
CID 110165275
2-[2-(2-methylphenyl)ethyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
CID 110165254
2-[2-(2-methylphenyl)ethyl-[2-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
CID 124991987
2-[(3-chloro-4-fluorophenyl)methyl-[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
CID 129457641
2-[2-(4-methoxyphenyl)ethyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
CID 110165327
2-[2-(3-methylphenyl)ethyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
CID 110165261
2-[(2,3-difluorophenyl)methyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
CID 110165317
2-[2-(3-chlorophenyl)ethyl-[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
CID 124982574
2-[[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 129458698
N-(2-hydroxyethyl)-3-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]-N-propan-2-ylpropanamide
CID 124947591
2-[2-(4-chlorophenyl)ethyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]acetic acid
CID 110161436

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetic acid?
The IUPAC name of 2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetic acid (CID 110161305) is 2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetic acid is CC(C)c1ccc(CC2(C)Cc3cc(CC(=O)O)ccc3O2)cc1.
What is the InChIKey of 2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetic acid?
The InChIKey is QYCQPAGRTQLYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3/c1-14(2)17-7-4-15(5-8-17)12-21(3)13-18-10-16(11-20(22)23)6-9-19(18)24-21/h4-10,14H,11-13H2,1-3H3,(H,22,23).
What are the key properties of 2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetic acid?
2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetic acid has a molecular weight of 324.42 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetic acid is sourced from PubChem (CID 110161305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).