3-cyclopropyl-3-[3-[[3-(2-fluoro-5-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]oxy]phenyl]-2-methylpropanoic acid

C28H28FNO4 — CID 123495442

IUPAC3-cyclopropyl-3-[3-[[3-(2-fluoro-5-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]oxy]phenyl]-2-methylpropanoic acid
SMILESCOc1ccc(F)c(-c2cc3c(cn2)C(Oc2cccc(C(C4CC4)C(C)C(=O)O)c2)CC3)c1
InChIInChI=1S/C28H28FNO4/c1-16(28(31)32)27(17-6-7-17)19-4-3-5-21(12-19)34-26-11-8-18-13-25(30-15-23(18)26)22-14-20(33-2)9-10-24(22)29/h3-5,9-10,12-17,26-27H,6-8,11H2,1-2H3,(H,31,32)
InChIKeyWYJZPWYMAAGCGK-UHFFFAOYSA-N
MW461.53 g/mol
LogP6.18
Rot. Bonds8

About 3-cyclopropyl-3-[3-[[3-(2-fluoro-5-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]oxy]phenyl]-2-methylpropanoic acid

3-cyclopropyl-3-[3-[[3-(2-fluoro-5-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]oxy]phenyl]-2-methylpropanoic acid (PubChem CID 123495442) has the molecular formula C28H28FNO4 and a molecular weight of 461.53 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[[3-(2-fluoro-5-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]oxy]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[3-[[3-(2-fluoro-5-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]oxy]phenyl]-2-methylpropanoic acid
PubChem CID123495442
Molecular FormulaC28H28FNO4
Molecular Weight461.53 g/mol
Exact Mass461.20
IUPAC Name3-cyclopropyl-3-[3-[[3-(2-fluoro-5-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]oxy]phenyl]-2-methylpropanoic acid
SMILESCOc1ccc(F)c(-c2cc3c(cn2)C(Oc2cccc(C(C4CC4)C(C)C(=O)O)c2)CC3)c1
InChIInChI=1S/C28H28FNO4/c1-16(28(31)32)27(17-6-7-17)19-4-3-5-21(12-19)34-26-11-8-18-13-25(30-15-23(18)26)22-14-20(33-2)9-10-24(22)29/h3-5,9-10,12-17,26-27H,6-8,11H2,1-2H3,(H,31,32)
InChIKeyWYJZPWYMAAGCGK-UHFFFAOYSA-N
XLogP6.18
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-[[3-(2-fluoro-5-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]oxy]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-cyclopropyl-3-[3-[[3-(2-fluoro-5-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]oxy]phenyl]-2-methylpropanoic acid (CID 123495442) is 3-cyclopropyl-3-[3-[[3-(2-fluoro-5-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]oxy]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[3-[[3-(2-fluoro-5-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]oxy]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[3-[[3-(2-fluoro-5-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]oxy]phenyl]-2-methylpropanoic acid is COc1ccc(F)c(-c2cc3c(cn2)C(Oc2cccc(C(C4CC4)C(C)C(=O)O)c2)CC3)c1.
What is the InChIKey of 3-cyclopropyl-3-[3-[[3-(2-fluoro-5-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]oxy]phenyl]-2-methylpropanoic acid?
The InChIKey is WYJZPWYMAAGCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO4/c1-16(28(31)32)27(17-6-7-17)19-4-3-5-21(12-19)34-26-11-8-18-13-25(30-15-23(18)26)22-14-20(33-2)9-10-24(22)29/h3-5,9-10,12-17,26-27H,6-8,11H2,1-2H3,(H,31,32).
What are the key properties of 3-cyclopropyl-3-[3-[[3-(2-fluoro-5-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]oxy]phenyl]-2-methylpropanoic acid?
3-cyclopropyl-3-[3-[[3-(2-fluoro-5-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]oxy]phenyl]-2-methylpropanoic acid has a molecular weight of 461.53 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[3-[[3-(2-fluoro-5-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]oxy]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 123495442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).