(3S)-3-cyclopropyl-3-[2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid

C27H26FNO4 — CID 118642375

IUPAC(3S)-3-cyclopropyl-3-[2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
SMILESCOc1cc(-c2ccc(C3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)c(F)c2)ccn1
InChIInChI=1S/C27H26FNO4/c1-32-26-14-19(10-11-29-26)18-6-8-21(23(28)12-18)24-9-7-17-4-5-20(13-25(17)33-24)22(15-27(30)31)16-2-3-16/h4-6,8,10-14,16,22,24H,2-3,7,9,15H2,1H3,(H,30,31)/t22-,24?/m0/s1
InChIKeyAOBWDOIUXBNTGV-OWJIYDKWSA-N
MW447.51 g/mol
LogP5.93
Rot. Bonds7

About (3S)-3-cyclopropyl-3-[2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid

(3S)-3-cyclopropyl-3-[2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid (PubChem CID 118642375) has the molecular formula C27H26FNO4 and a molecular weight of 447.51 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-cyclopropyl-3-[2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
PubChem CID118642375
Molecular FormulaC27H26FNO4
Molecular Weight447.51 g/mol
Exact Mass447.18
IUPAC Name(3S)-3-cyclopropyl-3-[2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
SMILESCOc1cc(-c2ccc(C3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)c(F)c2)ccn1
InChIInChI=1S/C27H26FNO4/c1-32-26-14-19(10-11-29-26)18-6-8-21(23(28)12-18)24-9-7-17-4-5-20(13-25(17)33-24)22(15-27(30)31)16-2-3-16/h4-6,8,10-14,16,22,24H,2-3,7,9,15H2,1H3,(H,30,31)/t22-,24?/m0/s1
InChIKeyAOBWDOIUXBNTGV-OWJIYDKWSA-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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Related Compounds

(2S,3R)-3-cyclopropyl-3-[(2S)-2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 137333449
3-cyclopropyl-3-[2-[2-fluoro-4-(3-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 118637983
3-cyclopropyl-3-[2-[2-fluoro-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 118637985
cyclopropane;methyl 3-[2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoate
CID 145011404
(2S)-3-cyclopropyl-3-[2-[2-[[ethyl(propan-2-yl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 130294016
(2S,3R)-3-cyclopropyl-3-[2-[2-[[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 130294262
(2S)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)-2-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 130294185
(2S,3R)-3-[2-[2-[[ethyl(propan-2-yl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid
CID 118899556
(2S,3R)-3-cyclopropyl-3-[2-[5-[[ethyl(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 118899527
3-cyclopropyl-3-[2-[4-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 123945899
3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-6-yl]propanoic acid
CID 118883151
3-cyclopropyl-3-[(3S)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid
CID 166769490

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?
The IUPAC name of (3S)-3-cyclopropyl-3-[2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid (CID 118642375) is (3S)-3-cyclopropyl-3-[2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid.
What is the SMILES notation for (3S)-3-cyclopropyl-3-[2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?
The canonical SMILES for (3S)-3-cyclopropyl-3-[2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid is COc1cc(-c2ccc(C3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)c(F)c2)ccn1.
What is the InChIKey of (3S)-3-cyclopropyl-3-[2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?
The InChIKey is AOBWDOIUXBNTGV-OWJIYDKWSA-N. The full InChI is InChI=1S/C27H26FNO4/c1-32-26-14-19(10-11-29-26)18-6-8-21(23(28)12-18)24-9-7-17-4-5-20(13-25(17)33-24)22(15-27(30)31)16-2-3-16/h4-6,8,10-14,16,22,24H,2-3,7,9,15H2,1H3,(H,30,31)/t22-,24?/m0/s1.
What are the key properties of (3S)-3-cyclopropyl-3-[2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?
(3S)-3-cyclopropyl-3-[2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-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 (3S)-3-cyclopropyl-3-[2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid is sourced from PubChem (CID 118642375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).