2-[6-[[7-fluoro-4-(2-phenyl-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C30H24FNO4 — CID 123772216

IUPAC2-[6-[[7-fluoro-4-(2-phenyl-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESO=C(O)CC1COc2cc(OC3CCc4c(-c5cccnc5-c5ccccc5)ccc(F)c43)ccc21
InChIInChI=1S/C30H24FNO4/c31-25-12-10-22(24-7-4-14-32-30(24)18-5-2-1-3-6-18)23-11-13-26(29(23)25)36-20-8-9-21-19(15-28(33)34)17-35-27(21)16-20/h1-10,12,14,16,19,26H,11,13,15,17H2,(H,33,34)
InChIKeyUDHWUOJQYNYKJO-UHFFFAOYSA-N
MW481.52 g/mol
LogP6.57
Rot. Bonds6

About 2-[6-[[7-fluoro-4-(2-phenyl-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[7-fluoro-4-(2-phenyl-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 123772216) has the molecular formula C30H24FNO4 and a molecular weight of 481.52 g/mol. Its IUPAC name is 2-[6-[[7-fluoro-4-(2-phenyl-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[7-fluoro-4-(2-phenyl-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID123772216
Molecular FormulaC30H24FNO4
Molecular Weight481.52 g/mol
Exact Mass481.17
IUPAC Name2-[6-[[7-fluoro-4-(2-phenyl-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESO=C(O)CC1COc2cc(OC3CCc4c(-c5cccnc5-c5ccccc5)ccc(F)c43)ccc21
InChIInChI=1S/C30H24FNO4/c31-25-12-10-22(24-7-4-14-32-30(24)18-5-2-1-3-6-18)23-11-13-26(29(23)25)36-20-8-9-21-19(15-28(33)34)17-35-27(21)16-20/h1-10,12,14,16,19,26H,11,13,15,17H2,(H,33,34)
InChIKeyUDHWUOJQYNYKJO-UHFFFAOYSA-N
XLogP6.57
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-[[4-[2-(3,6-dihydro-2H-pyran-4-yl)-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 118864880
2-[6-[[7-fluoro-4-[2-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 123670974
2-[(3S)-6-[[(1R)-7-fluoro-4-[2-(1,4-oxazepan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 86697396
methyl 2-[(3S)-6-[[(1R)-4-[2-(3,6-dihydro-2H-pyran-4-yl)-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 86697297
2-[6-[[7-fluoro-4-[4-(2-methoxypyrimidin-4-yl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 123332000
2-[6-[[(1R)-7-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 71059057
2-[(3S)-6-[[(1R)-4-dimethylalumanyloxy-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 144813240
methyl 2-[(3S)-6-[[(1R)-4-[2-(dimethylcarbamoyl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 86697287
2-[6-[[4-[2,6-dimethyl-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 123831654
2-[(3S)-6-[[(1R)-4-(2,6-dimethylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 85468902
2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 86697399
2-[6-[[(1R)-4-(1,3-benzoxazol-2-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 90175422

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[7-fluoro-4-(2-phenyl-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[7-fluoro-4-(2-phenyl-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 123772216) is 2-[6-[[7-fluoro-4-(2-phenyl-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[7-fluoro-4-(2-phenyl-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[7-fluoro-4-(2-phenyl-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is O=C(O)CC1COc2cc(OC3CCc4c(-c5cccnc5-c5ccccc5)ccc(F)c43)ccc21.
What is the InChIKey of 2-[6-[[7-fluoro-4-(2-phenyl-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is UDHWUOJQYNYKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FNO4/c31-25-12-10-22(24-7-4-14-32-30(24)18-5-2-1-3-6-18)23-11-13-26(29(23)25)36-20-8-9-21-19(15-28(33)34)17-35-27(21)16-20/h1-10,12,14,16,19,26H,11,13,15,17H2,(H,33,34).
What are the key properties of 2-[6-[[7-fluoro-4-(2-phenyl-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[7-fluoro-4-(2-phenyl-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 481.52 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[7-fluoro-4-(2-phenyl-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 123772216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).