3-(5-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)benzoic acid

C18H18O3 — CID 172603073

IUPAC3-(5-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)benzoic acid
SMILESCC(C)c1ccc2c(c1)CC(c1cccc(C(=O)O)c1)O2
InChIInChI=1S/C18H18O3/c1-11(2)12-6-7-16-15(8-12)10-17(21-16)13-4-3-5-14(9-13)18(19)20/h3-9,11,17H,10H2,1-2H3,(H,19,20)
InChIKeyDJDZEIWWRUQNDK-UHFFFAOYSA-N
MW282.34 g/mol
LogP4.18
Rot. Bonds3

About 3-(5-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)benzoic acid

3-(5-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)benzoic acid (PubChem CID 172603073) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-(5-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(5-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)benzoic acid
PubChem CID172603073
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name3-(5-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)benzoic acid
SMILESCC(C)c1ccc2c(c1)CC(c1cccc(C(=O)O)c1)O2
InChIInChI=1S/C18H18O3/c1-11(2)12-6-7-16-15(8-12)10-17(21-16)13-4-3-5-14(9-13)18(19)20/h3-9,11,17H,10H2,1-2H3,(H,19,20)
InChIKeyDJDZEIWWRUQNDK-UHFFFAOYSA-N
XLogP4.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)benzoic acid?
The IUPAC name of 3-(5-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)benzoic acid (CID 172603073) is 3-(5-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)benzoic acid.
What is the SMILES notation for 3-(5-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)benzoic acid?
The canonical SMILES for 3-(5-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)benzoic acid is CC(C)c1ccc2c(c1)CC(c1cccc(C(=O)O)c1)O2.
What is the InChIKey of 3-(5-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)benzoic acid?
The InChIKey is DJDZEIWWRUQNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-11(2)12-6-7-16-15(8-12)10-17(21-16)13-4-3-5-14(9-13)18(19)20/h3-9,11,17H,10H2,1-2H3,(H,19,20).
What are the key properties of 3-(5-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)benzoic acid?
3-(5-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)benzoic acid has a molecular weight of 282.34 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)benzoic acid is sourced from PubChem (CID 172603073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).