4-(2,3-dihydro-1H-inden-5-yloxymethyl)benzoic acid

C17H16O3 — CID 843045

IUPAC4-(2,3-dihydro-1H-inden-5-yloxymethyl)benzoic acid
SMILESO=C(O)c1ccc(COc2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C17H16O3/c18-17(19)14-6-4-12(5-7-14)11-20-16-9-8-13-2-1-3-15(13)10-16/h4-10H,1-3,11H2,(H,18,19)
InChIKeyYIJFUZLNVSGATG-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.45
Rot. Bonds4

About 4-(2,3-dihydro-1H-inden-5-yloxymethyl)benzoic acid

4-(2,3-dihydro-1H-inden-5-yloxymethyl)benzoic acid (PubChem CID 843045) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-inden-5-yloxymethyl)benzoic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1H-inden-5-yloxymethyl)benzoic acid
PubChem CID843045
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name4-(2,3-dihydro-1H-inden-5-yloxymethyl)benzoic acid
SMILESO=C(O)c1ccc(COc2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C17H16O3/c18-17(19)14-6-4-12(5-7-14)11-20-16-9-8-13-2-1-3-15(13)10-16/h4-10H,1-3,11H2,(H,18,19)
InChIKeyYIJFUZLNVSGATG-UHFFFAOYSA-N
XLogP3.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1H-inden-5-yloxymethyl)benzoic acid?
The IUPAC name of 4-(2,3-dihydro-1H-inden-5-yloxymethyl)benzoic acid (CID 843045) is 4-(2,3-dihydro-1H-inden-5-yloxymethyl)benzoic acid.
What is the SMILES notation for 4-(2,3-dihydro-1H-inden-5-yloxymethyl)benzoic acid?
The canonical SMILES for 4-(2,3-dihydro-1H-inden-5-yloxymethyl)benzoic acid is O=C(O)c1ccc(COc2ccc3c(c2)CCC3)cc1.
What is the InChIKey of 4-(2,3-dihydro-1H-inden-5-yloxymethyl)benzoic acid?
The InChIKey is YIJFUZLNVSGATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c18-17(19)14-6-4-12(5-7-14)11-20-16-9-8-13-2-1-3-15(13)10-16/h4-10H,1-3,11H2,(H,18,19).
What are the key properties of 4-(2,3-dihydro-1H-inden-5-yloxymethyl)benzoic acid?
4-(2,3-dihydro-1H-inden-5-yloxymethyl)benzoic acid has a molecular weight of 268.31 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1H-inden-5-yloxymethyl)benzoic acid is sourced from PubChem (CID 843045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).