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

C25H24FNO4 — CID 123899402

IUPAC3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]-2-methylpropanoic acid
SMILESCOc1ccc(F)c(-c2ccc(C3CCc4ccc(CC(C)C(=O)O)nc4O3)cc2)c1
InChIInChI=1S/C25H24FNO4/c1-15(25(28)29)13-19-9-7-18-8-12-23(31-24(18)27-19)17-5-3-16(4-6-17)21-14-20(30-2)10-11-22(21)26/h3-7,9-11,14-15,23H,8,12-13H2,1-2H3,(H,28,29)
InChIKeyQXSDFZMEPHPETF-UHFFFAOYSA-N
MW421.47 g/mol
LogP5.23
Rot. Bonds6

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

3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]-2-methylpropanoic acid (PubChem CID 123899402) has the molecular formula C25H24FNO4 and a molecular weight of 421.47 g/mol. Its IUPAC name is 3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]-2-methylpropanoic acid
PubChem CID123899402
Molecular FormulaC25H24FNO4
Molecular Weight421.47 g/mol
Exact Mass421.17
IUPAC Name3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]-2-methylpropanoic acid
SMILESCOc1ccc(F)c(-c2ccc(C3CCc4ccc(CC(C)C(=O)O)nc4O3)cc2)c1
InChIInChI=1S/C25H24FNO4/c1-15(25(28)29)13-19-9-7-18-8-12-23(31-24(18)27-19)17-5-3-16(4-6-17)21-14-20(30-2)10-11-22(21)26/h3-7,9-11,14-15,23H,8,12-13H2,1-2H3,(H,28,29)
InChIKeyQXSDFZMEPHPETF-UHFFFAOYSA-N
XLogP5.23
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.47
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-2-methylpropanoic acid
CID 131974909
methyl 2-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoate
CID 141408566
(2S,3R)-3-cyclopropyl-3-[(3S)-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid
CID 118906375
cyclopropane;methyl 3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl]-2-methylpropanoate
CID 145377850
3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]hexanoic acid
CID 123299024
cyclopropane;3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-2-sulfanylpropanoic acid
CID 145377842
(3S)-3-cyclopropyl-3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 118642377
(3S,4R)-4-cyclopropyl-4-[(3S)-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one
CID 130295491
3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoic acid
CID 118638045
3-[2-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 123692880
(3S)-6-bromo-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromene
CID 118864035
lithium;(3R)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;methyl (3R)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate;hydroxide
CID 159633460

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]-2-methylpropanoic acid (CID 123899402) is 3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]-2-methylpropanoic acid is COc1ccc(F)c(-c2ccc(C3CCc4ccc(CC(C)C(=O)O)nc4O3)cc2)c1.
What is the InChIKey of 3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]-2-methylpropanoic acid?
The InChIKey is QXSDFZMEPHPETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO4/c1-15(25(28)29)13-19-9-7-18-8-12-23(31-24(18)27-19)17-5-3-16(4-6-17)21-14-20(30-2)10-11-22(21)26/h3-7,9-11,14-15,23H,8,12-13H2,1-2H3,(H,28,29).
What are the key properties of 3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]-2-methylpropanoic acid?
3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]-2-methylpropanoic acid has a molecular weight of 421.47 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 123899402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).