6-[[(1R,2S)-4-chloro-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde

C16H13ClFNO3 — CID 135361014

IUPAC6-[[(1R,2S)-4-chloro-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde
SMILESCOc1nc(O[C@@H]2c3cccc(Cl)c3C[C@@H]2F)ccc1C=O
InChIInChI=1S/C16H13ClFNO3/c1-21-16-9(8-20)5-6-14(19-16)22-15-10-3-2-4-12(17)11(10)7-13(15)18/h2-6,8,13,15H,7H2,1H3/t13-,15+/m0/s1
InChIKeyXUHUMSHGHVOXSX-DZGCQCFKSA-N
MW321.74 g/mol
LogP3.57
Rot. Bonds4

About 6-[[(1R,2S)-4-chloro-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde

6-[[(1R,2S)-4-chloro-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde (PubChem CID 135361014) has the molecular formula C16H13ClFNO3 and a molecular weight of 321.74 g/mol. Its IUPAC name is 6-[[(1R,2S)-4-chloro-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-[[(1R,2S)-4-chloro-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde
PubChem CID135361014
Molecular FormulaC16H13ClFNO3
Molecular Weight321.74 g/mol
Exact Mass321.06
IUPAC Name6-[[(1R,2S)-4-chloro-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde
SMILESCOc1nc(O[C@@H]2c3cccc(Cl)c3C[C@@H]2F)ccc1C=O
InChIInChI=1S/C16H13ClFNO3/c1-21-16-9(8-20)5-6-14(19-16)22-15-10-3-2-4-12(17)11(10)7-13(15)18/h2-6,8,13,15H,7H2,1H3/t13-,15+/m0/s1
InChIKeyXUHUMSHGHVOXSX-DZGCQCFKSA-N
XLogP3.57
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[[(1S)-4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde
CID 150984964
6-[[4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde
CID 150984965
6-[(4-Chloro-2-fluorophenyl)methoxy]-2-fluoropyridine-3-carbaldehyde
CID 167438484
2-methoxy-6-[[(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-5-(trifluoromethyl)pyridine-3-carbaldehyde
CID 170983444
2-methoxy-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-5-(trifluoromethyl)pyridine-3-carbaldehyde
CID 174187252
6-[(2-Chloro-6-fluorophenyl)methoxy]-2-(2-trimethylsilylethoxy)pyridine-3-carbaldehyde
CID 178141204
5-chloro-6-[[(1S)-4-[(1S)-1-[(5-formyl-6-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde
CID 135361358
5-chloro-6-[[(1S)-4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde
CID 140933530
6-[[(1S)-4-(3-bromo-2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-(2-trimethylsilylethoxy)pyridine-3-carbaldehyde
CID 140933581
6-[[(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-(2-trimethylsilylethoxy)pyridine-3-carbaldehyde
CID 140933724
5-chloro-6-[[(1S)-4-[1-[(5-formyl-6-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde
CID 142459752
6-[[(1S)-4-(2,3-dihydro-1H-inden-4-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde
CID 142459812

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2S)-4-chloro-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde?
The IUPAC name of 6-[[(1R,2S)-4-chloro-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde (CID 135361014) is 6-[[(1R,2S)-4-chloro-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde.
What is the SMILES notation for 6-[[(1R,2S)-4-chloro-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde?
The canonical SMILES for 6-[[(1R,2S)-4-chloro-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde is COc1nc(O[C@@H]2c3cccc(Cl)c3C[C@@H]2F)ccc1C=O.
What is the InChIKey of 6-[[(1R,2S)-4-chloro-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde?
The InChIKey is XUHUMSHGHVOXSX-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H13ClFNO3/c1-21-16-9(8-20)5-6-14(19-16)22-15-10-3-2-4-12(17)11(10)7-13(15)18/h2-6,8,13,15H,7H2,1H3/t13-,15+/m0/s1.
What are the key properties of 6-[[(1R,2S)-4-chloro-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde?
6-[[(1R,2S)-4-chloro-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde has a molecular weight of 321.74 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,2S)-4-chloro-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde is sourced from PubChem (CID 135361014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).