2-[5-(4-hydroxy-3-propan-2-ylphenoxy)-4,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]acetic acid

C21H24O5 — CID 22228623

IUPAC2-[5-(4-hydroxy-3-propan-2-ylphenoxy)-4,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]acetic acid
SMILESCc1cc2c(c(C)c1Oc1ccc(O)c(C(C)C)c1)CC(CC(=O)O)O2
InChIInChI=1S/C21H24O5/c1-11(2)16-8-14(5-6-18(16)22)26-21-12(3)7-19-17(13(21)4)9-15(25-19)10-20(23)24/h5-8,11,15,22H,9-10H2,1-4H3,(H,23,24)
InChIKeyDYCBQLSLNKIBEX-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.70
Rot. Bonds5

About 2-[5-(4-hydroxy-3-propan-2-ylphenoxy)-4,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]acetic acid

2-[5-(4-hydroxy-3-propan-2-ylphenoxy)-4,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]acetic acid (PubChem CID 22228623) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is 2-[5-(4-hydroxy-3-propan-2-ylphenoxy)-4,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-hydroxy-3-propan-2-ylphenoxy)-4,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]acetic acid
PubChem CID22228623
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name2-[5-(4-hydroxy-3-propan-2-ylphenoxy)-4,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]acetic acid
SMILESCc1cc2c(c(C)c1Oc1ccc(O)c(C(C)C)c1)CC(CC(=O)O)O2
InChIInChI=1S/C21H24O5/c1-11(2)16-8-14(5-6-18(16)22)26-21-12(3)7-19-17(13(21)4)9-15(25-19)10-20(23)24/h5-8,11,15,22H,9-10H2,1-4H3,(H,23,24)
InChIKeyDYCBQLSLNKIBEX-UHFFFAOYSA-N
XLogP4.70
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-hydroxy-3-propan-2-ylphenoxy)-4,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]acetic acid?
The IUPAC name of 2-[5-(4-hydroxy-3-propan-2-ylphenoxy)-4,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]acetic acid (CID 22228623) is 2-[5-(4-hydroxy-3-propan-2-ylphenoxy)-4,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]acetic acid.
What is the SMILES notation for 2-[5-(4-hydroxy-3-propan-2-ylphenoxy)-4,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]acetic acid?
The canonical SMILES for 2-[5-(4-hydroxy-3-propan-2-ylphenoxy)-4,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]acetic acid is Cc1cc2c(c(C)c1Oc1ccc(O)c(C(C)C)c1)CC(CC(=O)O)O2.
What is the InChIKey of 2-[5-(4-hydroxy-3-propan-2-ylphenoxy)-4,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]acetic acid?
The InChIKey is DYCBQLSLNKIBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5/c1-11(2)16-8-14(5-6-18(16)22)26-21-12(3)7-19-17(13(21)4)9-15(25-19)10-20(23)24/h5-8,11,15,22H,9-10H2,1-4H3,(H,23,24).
What are the key properties of 2-[5-(4-hydroxy-3-propan-2-ylphenoxy)-4,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]acetic acid?
2-[5-(4-hydroxy-3-propan-2-ylphenoxy)-4,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]acetic acid has a molecular weight of 356.42 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-hydroxy-3-propan-2-ylphenoxy)-4,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]acetic acid is sourced from PubChem (CID 22228623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).