3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid

C21H20O3 — CID 54586486

IUPAC3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(O[C@@H]2CCc3ccccc32)cc1
InChIInChI=1S/C21H20O3/c1-2-5-17(14-21(22)23)15-8-11-18(12-9-15)24-20-13-10-16-6-3-4-7-19(16)20/h3-4,6-9,11-12,17,20H,10,13-14H2,1H3,(H,22,23)/t17?,20-/m1/s1
InChIKeyPWKDPFKRLIKHTE-UUSAFJCLSA-N
MW320.39 g/mol
LogP4.33
Rot. Bonds5

About 3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid

3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid (PubChem CID 54586486) has the molecular formula C21H20O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid
PubChem CID54586486
Molecular FormulaC21H20O3
Molecular Weight320.39 g/mol
Exact Mass320.14
IUPAC Name3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(O[C@@H]2CCc3ccccc32)cc1
InChIInChI=1S/C21H20O3/c1-2-5-17(14-21(22)23)15-8-11-18(12-9-15)24-20-13-10-16-6-3-4-7-19(16)20/h3-4,6-9,11-12,17,20H,10,13-14H2,1H3,(H,22,23)/t17?,20-/m1/s1
InChIKeyPWKDPFKRLIKHTE-UUSAFJCLSA-N
XLogP4.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid (CID 54586486) is 3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(O[C@@H]2CCc3ccccc32)cc1.
What is the InChIKey of 3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid?
The InChIKey is PWKDPFKRLIKHTE-UUSAFJCLSA-N. The full InChI is InChI=1S/C21H20O3/c1-2-5-17(14-21(22)23)15-8-11-18(12-9-15)24-20-13-10-16-6-3-4-7-19(16)20/h3-4,6-9,11-12,17,20H,10,13-14H2,1H3,(H,22,23)/t17?,20-/m1/s1.
What are the key properties of 3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid?
3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid has a molecular weight of 320.39 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 54586486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).