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

C21H19BrO3 — CID 71206561

IUPAC3-[4-[[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(O[C@@H]2CCc3cc(Br)ccc32)cc1
InChIInChI=1S/C21H19BrO3/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-/m1/s1
InChIKeyLTBYJFDDWQNAIN-YQYDADCPSA-N
MW399.28 g/mol
LogP5.10
Rot. Bonds5

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

3-[4-[[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid (PubChem CID 71206561) has the molecular formula C21H19BrO3 and a molecular weight of 399.28 g/mol. Its IUPAC name is 3-[4-[[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid
PubChem CID71206561
Molecular FormulaC21H19BrO3
Molecular Weight399.28 g/mol
Exact Mass398.05
IUPAC Name3-[4-[[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(O[C@@H]2CCc3cc(Br)ccc32)cc1
InChIInChI=1S/C21H19BrO3/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-/m1/s1
InChIKeyLTBYJFDDWQNAIN-YQYDADCPSA-N
XLogP5.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.28
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[4-[[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid with MolForge

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Related Compounds

methyl (3S)-3-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoate;methyl (3S)-3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate;[4-(trifluoromethyl)phenyl]boronic acid
CID 158223816
3-[4-[[5-(2-butoxy-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid
CID 71206586
3-[4-[[4-(3-ethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid
CID 73301379
(3S)-3-[4-[(6-methoxy-2,3,5,6-tetrahydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoic acid
CID 70954150
(3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid
CID 68673801
3-[4-[[5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pent-4-ynoic acid
CID 143426916
5-bromo-1-chloro-2,3-dihydro-1H-indene;methyl 3-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-3-pyrazol-1-ylpropanoate;methyl 3-(4-hydroxyphenyl)-3-pyrazol-1-ylpropanoate
CID 157365276
3-[4-[[(1R)-5-cyano-4-[6-(oxan-4-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid
CID 135125009
(3S)-3-(4-pentan-3-yloxyphenyl)hex-4-ynoic acid
CID 138740408
methyl 3-[4-[(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]phenyl]-3-pyrazol-1-ylpropanoate
CID 143426797
(3R)-3-[4-(2,2-dimethylpropoxy)phenyl]hex-4-ynoic acid
CID 155409330
(3R)-3-[4-[[5-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoic acid
CID 70954103

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid (CID 71206561) is 3-[4-[[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(O[C@@H]2CCc3cc(Br)ccc32)cc1.
What is the InChIKey of 3-[4-[[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid?
The InChIKey is LTBYJFDDWQNAIN-YQYDADCPSA-N. The full InChI is InChI=1S/C21H19BrO3/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-/m1/s1.
What are the key properties of 3-[4-[[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid?
3-[4-[[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid has a molecular weight of 399.28 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 71206561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).