(3S)-3-[4-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoic acid

C21H19FO3 — CID 16661492

IUPAC(3S)-3-[4-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OC2CCc3cc(F)ccc32)cc1
InChIInChI=1S/C21H19FO3/c1-2-3-15(13-21(23)24)14-4-8-18(9-5-14)25-20-11-6-16-12-17(22)7-10-19(16)20/h4-5,7-10,12,15,20H,6,11,13H2,1H3,(H,23,24)/t15-,20?/m0/s1
InChIKeyUJEOCAGNGHFPHK-OOJLDXBWSA-N
MW338.38 g/mol
LogP4.47
Rot. Bonds5

About (3S)-3-[4-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoic acid

(3S)-3-[4-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoic acid (PubChem CID 16661492) has the molecular formula C21H19FO3 and a molecular weight of 338.38 g/mol. Its IUPAC name is (3S)-3-[4-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoic acid
PubChem CID16661492
Molecular FormulaC21H19FO3
Molecular Weight338.38 g/mol
Exact Mass338.13
IUPAC Name(3S)-3-[4-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OC2CCc3cc(F)ccc32)cc1
InChIInChI=1S/C21H19FO3/c1-2-3-15(13-21(23)24)14-4-8-18(9-5-14)25-20-11-6-16-12-17(22)7-10-19(16)20/h4-5,7-10,12,15,20H,6,11,13H2,1H3,(H,23,24)/t15-,20?/m0/s1
InChIKeyUJEOCAGNGHFPHK-OOJLDXBWSA-N
XLogP4.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 54.47
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 (3S)-3-[4-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoic acid (CID 16661492) is (3S)-3-[4-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OC2CCc3cc(F)ccc32)cc1.
What is the InChIKey of (3S)-3-[4-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoic acid?
The InChIKey is UJEOCAGNGHFPHK-OOJLDXBWSA-N. The full InChI is InChI=1S/C21H19FO3/c1-2-3-15(13-21(23)24)14-4-8-18(9-5-14)25-20-11-6-16-12-17(22)7-10-19(16)20/h4-5,7-10,12,15,20H,6,11,13H2,1H3,(H,23,24)/t15-,20?/m0/s1.
What are the key properties of (3S)-3-[4-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoic acid has a molecular weight of 338.38 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 16661492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).