3-[3-fluoro-5-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid

C23H24FNO3S — CID 121225100

IUPAC3-[3-fluoro-5-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
SMILESCOc1ccc(C(C)C)cc1-c1cc(F)cc(C(CC(=O)O)c2ncc(C)s2)c1
InChIInChI=1S/C23H24FNO3S/c1-13(2)15-5-6-21(28-4)19(10-15)16-7-17(9-18(24)8-16)20(11-22(26)27)23-25-12-14(3)29-23/h5-10,12-13,20H,11H2,1-4H3,(H,26,27)
InChIKeyVHAYMOCNJJZVNU-UHFFFAOYSA-N
MW413.51 g/mol
LogP6.00
Rot. Bonds7

About 3-[3-fluoro-5-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid

3-[3-fluoro-5-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (PubChem CID 121225100) has the molecular formula C23H24FNO3S and a molecular weight of 413.51 g/mol. Its IUPAC name is 3-[3-fluoro-5-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-5-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
PubChem CID121225100
Molecular FormulaC23H24FNO3S
Molecular Weight413.51 g/mol
Exact Mass413.15
IUPAC Name3-[3-fluoro-5-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
SMILESCOc1ccc(C(C)C)cc1-c1cc(F)cc(C(CC(=O)O)c2ncc(C)s2)c1
InChIInChI=1S/C23H24FNO3S/c1-13(2)15-5-6-21(28-4)19(10-15)16-7-17(9-18(24)8-16)20(11-22(26)27)23-25-12-14(3)29-23/h5-10,12-13,20H,11H2,1-4H3,(H,26,27)
InChIKeyVHAYMOCNJJZVNU-UHFFFAOYSA-N
XLogP6.00
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.51
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 59132613
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CID 86281676
CID 86281676
CID 86281809
CID 86281809
CID 86281810
CID 86281810
CID 86281812
CID 86281812
CID 86302136
CID 86302136
CID 89648941
CID 89648941
CID 117600490
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CID 118326561
CID 118326561

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of 3-[3-fluoro-5-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (CID 121225100) is 3-[3-fluoro-5-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[3-fluoro-5-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for 3-[3-fluoro-5-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is COc1ccc(C(C)C)cc1-c1cc(F)cc(C(CC(=O)O)c2ncc(C)s2)c1.
What is the InChIKey of 3-[3-fluoro-5-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The InChIKey is VHAYMOCNJJZVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO3S/c1-13(2)15-5-6-21(28-4)19(10-15)16-7-17(9-18(24)8-16)20(11-22(26)27)23-25-12-14(3)29-23/h5-10,12-13,20H,11H2,1-4H3,(H,26,27).
What are the key properties of 3-[3-fluoro-5-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
3-[3-fluoro-5-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid has a molecular weight of 413.51 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 121225100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).