(3R)-3-[3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-hydroxy-2-methylpropanoic acid

C25H24FNO5 — CID 145014320

IUPAC(3R)-3-[3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-hydroxy-2-methylpropanoic acid
SMILESCOc1cc(-c2ccc(C3COc4ccc([C@H](O)C(C)C(=O)O)cc4C3)c(F)c2)ccn1
InChIInChI=1S/C25H24FNO5/c1-14(25(29)30)24(28)17-4-6-22-18(9-17)10-19(13-32-22)20-5-3-15(11-21(20)26)16-7-8-27-23(12-16)31-2/h3-9,11-12,14,19,24,28H,10,13H2,1-2H3,(H,29,30)/t14?,19?,24-/m1/s1
InChIKeyQUPFMDGVVQDQCD-LCGHWLJJSA-N
MW437.47 g/mol
LogP4.37
Rot. Bonds6

About (3R)-3-[3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-hydroxy-2-methylpropanoic acid

(3R)-3-[3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-hydroxy-2-methylpropanoic acid (PubChem CID 145014320) has the molecular formula C25H24FNO5 and a molecular weight of 437.47 g/mol. Its IUPAC name is (3R)-3-[3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-hydroxy-2-methylpropanoic acid
PubChem CID145014320
Molecular FormulaC25H24FNO5
Molecular Weight437.47 g/mol
Exact Mass437.16
IUPAC Name(3R)-3-[3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-hydroxy-2-methylpropanoic acid
SMILESCOc1cc(-c2ccc(C3COc4ccc([C@H](O)C(C)C(=O)O)cc4C3)c(F)c2)ccn1
InChIInChI=1S/C25H24FNO5/c1-14(25(29)30)24(28)17-4-6-22-18(9-17)10-19(13-32-22)20-5-3-15(11-21(20)26)16-7-8-27-23(12-16)31-2/h3-9,11-12,14,19,24,28H,10,13H2,1-2H3,(H,29,30)/t14?,19?,24-/m1/s1
InChIKeyQUPFMDGVVQDQCD-LCGHWLJJSA-N
XLogP4.37
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-hydroxy-2-methylpropanoic acid?
The IUPAC name of (3R)-3-[3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-hydroxy-2-methylpropanoic acid (CID 145014320) is (3R)-3-[3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for (3R)-3-[3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-hydroxy-2-methylpropanoic acid?
The canonical SMILES for (3R)-3-[3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-hydroxy-2-methylpropanoic acid is COc1cc(-c2ccc(C3COc4ccc([C@H](O)C(C)C(=O)O)cc4C3)c(F)c2)ccn1.
What is the InChIKey of (3R)-3-[3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-hydroxy-2-methylpropanoic acid?
The InChIKey is QUPFMDGVVQDQCD-LCGHWLJJSA-N. The full InChI is InChI=1S/C25H24FNO5/c1-14(25(29)30)24(28)17-4-6-22-18(9-17)10-19(13-32-22)20-5-3-15(11-21(20)26)16-7-8-27-23(12-16)31-2/h3-9,11-12,14,19,24,28H,10,13H2,1-2H3,(H,29,30)/t14?,19?,24-/m1/s1.
What are the key properties of (3R)-3-[3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-hydroxy-2-methylpropanoic acid?
(3R)-3-[3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 437.47 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 145014320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).