4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid

C17H16O4 — CID 107684568

IUPAC4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccc3c(c2)CCC3O)cc1
InChIInChI=1S/C17H16O4/c18-16-8-5-13-9-14(6-7-15(13)16)21-10-11-1-3-12(4-2-11)17(19)20/h1-4,6-7,9,16,18H,5,8,10H2,(H,19,20)
InChIKeyAYXGVZYSGFGSPI-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.94
Rot. Bonds4

About 4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid

4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid (PubChem CID 107684568) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid
PubChem CID107684568
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccc3c(c2)CCC3O)cc1
InChIInChI=1S/C17H16O4/c18-16-8-5-13-9-14(6-7-15(13)16)21-10-11-1-3-12(4-2-11)17(19)20/h1-4,6-7,9,16,18H,5,8,10H2,(H,19,20)
InChIKeyAYXGVZYSGFGSPI-UHFFFAOYSA-N
XLogP2.94
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-hydroxyphenyl)methoxy]-2,3-dihydro-1H-inden-1-ol
CID 107684857
4-[(1-amino-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid
CID 107683179
5-(3-hydroxypropoxy)-2,3-dihydro-1H-inden-1-ol
CID 107684542
1-hydroxy-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 19841196
5-(2-cyclopropylethoxy)-2,3-dihydro-1H-inden-1-ol
CID 107684696
5-[(5-bromo-3-pyridinyl)methoxy]-2,3-dihydro-1H-inden-1-ol
CID 107684507
(1S)-5-(3,3,3-trifluoro-2-hydroxypropoxy)-2,3-dihydro-1H-inden-1-ol
CID 114091258
1-(azepan-1-yl)-2-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]ethanone
CID 107684569
5-[(2,4-difluorophenyl)methoxy]-2,3-dihydro-1H-inden-1-ol
CID 107684733
methyl 4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoate
CID 107684768
5-(2-hydroxypropoxy)-2,3-dihydro-1H-inden-1-ol
CID 107684629
5-[(5-bromo-2-pyridinyl)methoxy]-2,3-dihydro-1H-inden-1-ol
CID 107684678

Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid?
The IUPAC name of 4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid (CID 107684568) is 4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid.
What is the SMILES notation for 4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid?
The canonical SMILES for 4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid is O=C(O)c1ccc(COc2ccc3c(c2)CCC3O)cc1.
What is the InChIKey of 4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid?
The InChIKey is AYXGVZYSGFGSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c18-16-8-5-13-9-14(6-7-15(13)16)21-10-11-1-3-12(4-2-11)17(19)20/h1-4,6-7,9,16,18H,5,8,10H2,(H,19,20).
What are the key properties of 4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid?
4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid has a molecular weight of 284.31 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid is sourced from PubChem (CID 107684568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).