3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]propanoic acid

C27H26FNO4 — CID 90357058

IUPAC3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]propanoic acid
SMILESCOc1ccc(F)c(-c2ccc(C3CCc4ccc(C(CC(=O)O)C5CC5)nc4O3)cc2)c1
InChIInChI=1S/C27H26FNO4/c1-32-20-10-11-23(28)21(14-20)16-4-6-18(7-5-16)25-13-9-19-8-12-24(29-27(19)33-25)22(15-26(30)31)17-2-3-17/h4-8,10-12,14,17,22,25H,2-3,9,13,15H2,1H3,(H,30,31)
InChIKeyUESCOBHUVDFNQM-UHFFFAOYSA-N
MW447.51 g/mol
LogP5.93
Rot. Bonds7

About 3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]propanoic acid

3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]propanoic acid (PubChem CID 90357058) has the molecular formula C27H26FNO4 and a molecular weight of 447.51 g/mol. Its IUPAC name is 3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]propanoic acid
PubChem CID90357058
Molecular FormulaC27H26FNO4
Molecular Weight447.51 g/mol
Exact Mass447.18
IUPAC Name3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]propanoic acid
SMILESCOc1ccc(F)c(-c2ccc(C3CCc4ccc(C(CC(=O)O)C5CC5)nc4O3)cc2)c1
InChIInChI=1S/C27H26FNO4/c1-32-20-10-11-23(28)21(14-20)16-4-6-18(7-5-16)25-13-9-19-8-12-24(29-27(19)33-25)22(15-26(30)31)17-2-3-17/h4-8,10-12,14,17,22,25H,2-3,9,13,15H2,1H3,(H,30,31)
InChIKeyUESCOBHUVDFNQM-UHFFFAOYSA-N
XLogP5.93
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]propanoic acid (CID 90357058) is 3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]propanoic acid is COc1ccc(F)c(-c2ccc(C3CCc4ccc(C(CC(=O)O)C5CC5)nc4O3)cc2)c1.
What is the InChIKey of 3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]propanoic acid?
The InChIKey is UESCOBHUVDFNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO4/c1-32-20-10-11-23(28)21(14-20)16-4-6-18(7-5-16)25-13-9-19-8-12-24(29-27(19)33-25)22(15-26(30)31)17-2-3-17/h4-8,10-12,14,17,22,25H,2-3,9,13,15H2,1H3,(H,30,31).
What are the key properties of 3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]propanoic acid?
3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]propanoic acid has a molecular weight of 447.51 g/mol, XLogP of 5.93, 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-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]propanoic acid is sourced from PubChem (CID 90357058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).