3-[2-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid

C23H21FN2O4 — CID 123692880

IUPAC3-[2-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
SMILESCOc1ccc(F)c(-c2cnc(C3CCc4ccc(CCC(=O)O)cc4O3)nc2)c1
InChIInChI=1S/C23H21FN2O4/c1-29-17-6-7-19(24)18(11-17)16-12-25-23(26-13-16)20-8-5-15-4-2-14(3-9-22(27)28)10-21(15)30-20/h2,4,6-7,10-13,20H,3,5,8-9H2,1H3,(H,27,28)
InChIKeyGZCBQMZJXPCOTC-UHFFFAOYSA-N
MW408.43 g/mol
LogP4.37
Rot. Bonds6

About 3-[2-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid

3-[2-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid (PubChem CID 123692880) has the molecular formula C23H21FN2O4 and a molecular weight of 408.43 g/mol. Its IUPAC name is 3-[2-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
PubChem CID123692880
Molecular FormulaC23H21FN2O4
Molecular Weight408.43 g/mol
Exact Mass408.15
IUPAC Name3-[2-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
SMILESCOc1ccc(F)c(-c2cnc(C3CCc4ccc(CCC(=O)O)cc4O3)nc2)c1
InChIInChI=1S/C23H21FN2O4/c1-29-17-6-7-19(24)18(11-17)16-12-25-23(26-13-16)20-8-5-15-4-2-14(3-9-22(27)28)10-21(15)30-20/h2,4,6-7,10-13,20H,3,5,8-9H2,1H3,(H,27,28)
InChIKeyGZCBQMZJXPCOTC-UHFFFAOYSA-N
XLogP4.37
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 144688766
3-[2-[4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 144688899
3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-6-yl]propanoic acid
CID 118883151
3-[2-[3-fluoro-5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 144688790
(3R)-3-cyclopropyl-3-[2-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 118638020
methyl 2-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoate
CID 141408566
3-[2-[3-[[tert-butyl(methyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 145015995
ethane;methyl (2S)-3-[3-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoate
CID 144688834
3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]-2-methylpropanoic acid
CID 123899402
3-[4-[[5-(5-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
CID 143426838
3-[3-[[4-(cyclopropylmethoxy)-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid
CID 145258981
3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(1,1,1-trifluoropropan-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid
CID 144996624

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?
The IUPAC name of 3-[2-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid (CID 123692880) is 3-[2-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid.
What is the SMILES notation for 3-[2-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?
The canonical SMILES for 3-[2-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid is COc1ccc(F)c(-c2cnc(C3CCc4ccc(CCC(=O)O)cc4O3)nc2)c1.
What is the InChIKey of 3-[2-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?
The InChIKey is GZCBQMZJXPCOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O4/c1-29-17-6-7-19(24)18(11-17)16-12-25-23(26-13-16)20-8-5-15-4-2-14(3-9-22(27)28)10-21(15)30-20/h2,4,6-7,10-13,20H,3,5,8-9H2,1H3,(H,27,28).
What are the key properties of 3-[2-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?
3-[2-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid has a molecular weight of 408.43 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid is sourced from PubChem (CID 123692880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).