2-hydroxy-3-(3-hydroxy-3H-inden-1-yl)-6-methylbenzoic acid

C17H14O4 — CID 67985632

IUPAC2-hydroxy-3-(3-hydroxy-3H-inden-1-yl)-6-methylbenzoic acid
SMILESCc1ccc(C2=CC(O)c3ccccc32)c(O)c1C(=O)O
InChIInChI=1S/C17H14O4/c1-9-6-7-12(16(19)15(9)17(20)21)13-8-14(18)11-5-3-2-4-10(11)13/h2-8,14,18-19H,1H3,(H,20,21)
InChIKeyGSFYEWLIJBPEQN-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.88
Rot. Bonds2

About 2-hydroxy-3-(3-hydroxy-3H-inden-1-yl)-6-methylbenzoic acid

2-hydroxy-3-(3-hydroxy-3H-inden-1-yl)-6-methylbenzoic acid (PubChem CID 67985632) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-hydroxy-3-(3-hydroxy-3H-inden-1-yl)-6-methylbenzoic acid.

Molecular Properties

Compound Name2-hydroxy-3-(3-hydroxy-3H-inden-1-yl)-6-methylbenzoic acid
PubChem CID67985632
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Name2-hydroxy-3-(3-hydroxy-3H-inden-1-yl)-6-methylbenzoic acid
SMILESCc1ccc(C2=CC(O)c3ccccc32)c(O)c1C(=O)O
InChIInChI=1S/C17H14O4/c1-9-6-7-12(16(19)15(9)17(20)21)13-8-14(18)11-5-3-2-4-10(11)13/h2-8,14,18-19H,1H3,(H,20,21)
InChIKeyGSFYEWLIJBPEQN-UHFFFAOYSA-N
XLogP2.88
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(3-hydroxy-3H-inden-1-yl)-6-methylbenzoic acid?
The IUPAC name of 2-hydroxy-3-(3-hydroxy-3H-inden-1-yl)-6-methylbenzoic acid (CID 67985632) is 2-hydroxy-3-(3-hydroxy-3H-inden-1-yl)-6-methylbenzoic acid.
What is the SMILES notation for 2-hydroxy-3-(3-hydroxy-3H-inden-1-yl)-6-methylbenzoic acid?
The canonical SMILES for 2-hydroxy-3-(3-hydroxy-3H-inden-1-yl)-6-methylbenzoic acid is Cc1ccc(C2=CC(O)c3ccccc32)c(O)c1C(=O)O.
What is the InChIKey of 2-hydroxy-3-(3-hydroxy-3H-inden-1-yl)-6-methylbenzoic acid?
The InChIKey is GSFYEWLIJBPEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4/c1-9-6-7-12(16(19)15(9)17(20)21)13-8-14(18)11-5-3-2-4-10(11)13/h2-8,14,18-19H,1H3,(H,20,21).
What are the key properties of 2-hydroxy-3-(3-hydroxy-3H-inden-1-yl)-6-methylbenzoic acid?
2-hydroxy-3-(3-hydroxy-3H-inden-1-yl)-6-methylbenzoic acid has a molecular weight of 282.30 g/mol, XLogP of 2.88, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(3-hydroxy-3H-inden-1-yl)-6-methylbenzoic acid is sourced from PubChem (CID 67985632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).