3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-6-yl]propanoic acid

C26H24FNO4 — CID 118883151

IUPAC3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-6-yl]propanoic acid
SMILESCOc1ccc(F)c(-c2ccc(C3Cc4ccc(C(CC(=O)O)C5CC5)cc4O3)nc2)c1
InChIInChI=1S/C26H24FNO4/c1-31-19-7-8-22(27)21(12-19)18-6-9-23(28-14-18)25-11-17-5-4-16(10-24(17)32-25)20(13-26(29)30)15-2-3-15/h4-10,12,14-15,20,25H,2-3,11,13H2,1H3,(H,29,30)
InChIKeyATDKNVWNAFSFOP-UHFFFAOYSA-N
MW433.48 g/mol
LogP5.54
Rot. Bonds7

About 3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-6-yl]propanoic acid

3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-6-yl]propanoic acid (PubChem CID 118883151) has the molecular formula C26H24FNO4 and a molecular weight of 433.48 g/mol. Its IUPAC name is 3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-6-yl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-6-yl]propanoic acid
PubChem CID118883151
Molecular FormulaC26H24FNO4
Molecular Weight433.48 g/mol
Exact Mass433.17
IUPAC Name3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-6-yl]propanoic acid
SMILESCOc1ccc(F)c(-c2ccc(C3Cc4ccc(C(CC(=O)O)C5CC5)cc4O3)nc2)c1
InChIInChI=1S/C26H24FNO4/c1-31-19-7-8-22(27)21(12-19)18-6-9-23(28-14-18)25-11-17-5-4-16(10-24(17)32-25)20(13-26(29)30)15-2-3-15/h4-10,12,14-15,20,25H,2-3,11,13H2,1H3,(H,29,30)
InChIKeyATDKNVWNAFSFOP-UHFFFAOYSA-N
XLogP5.54
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.48
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-cyclopropyl-3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 118642377
3-cyclopropyl-3-[2-[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 90372367
3-cyclopropyl-3-[2-[2-fluoro-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 118637985
(3S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenoxy]carbonylphenyl]propanoic acid
CID 164822877
3-cyclopropyl-3-[2-[4-(2-fluoro-5-hydroxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 123161303
(3S)-3-cyclopropyl-3-[2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 118642375
methyl 3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-2-methoxy-3,4-dihydro-2H-chromen-6-yl]propanoate
CID 118864013
3-[2-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 123692880
3-[3-[[6-chloro-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 118645796
methyl 3-cyclopropyl-3-[2-[5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoate
CID 118870715
lithium;(3R)-3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid;methyl (3R)-3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoate;hydroxide
CID 158425220
methyl 2-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoate
CID 141408566

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-6-yl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-6-yl]propanoic acid (CID 118883151) is 3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-6-yl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-6-yl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-6-yl]propanoic acid is COc1ccc(F)c(-c2ccc(C3Cc4ccc(C(CC(=O)O)C5CC5)cc4O3)nc2)c1.
What is the InChIKey of 3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-6-yl]propanoic acid?
The InChIKey is ATDKNVWNAFSFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO4/c1-31-19-7-8-22(27)21(12-19)18-6-9-23(28-14-18)25-11-17-5-4-16(10-24(17)32-25)20(13-26(29)30)15-2-3-15/h4-10,12,14-15,20,25H,2-3,11,13H2,1H3,(H,29,30).
What are the key properties of 3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-6-yl]propanoic acid?
3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-6-yl]propanoic acid has a molecular weight of 433.48 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-6-yl]propanoic acid is sourced from PubChem (CID 118883151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).