2-fluoro-5-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]benzoic acid

C29H22F5NO4 — CID 90917553

IUPAC2-fluoro-5-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]benzoic acid
SMILESCCCOc1ccc(-c2ccc(F)c(C(=O)O)c2)cc1C(C(=O)c1ccc(C(F)(F)F)cc1F)c1ccc[nH]1
InChIInChI=1S/C29H22F5NO4/c1-2-12-39-25-10-6-17(16-5-9-22(30)20(13-16)28(37)38)14-21(25)26(24-4-3-11-35-24)27(36)19-8-7-18(15-23(19)31)29(32,33)34/h3-11,13-15,26,35H,2,12H2,1H3,(H,37,38)
InChIKeyNCZINJDIJHULNG-UHFFFAOYSA-N
MW543.49 g/mol
LogP7.48
Rot. Bonds9

About 2-fluoro-5-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]benzoic acid

2-fluoro-5-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]benzoic acid (PubChem CID 90917553) has the molecular formula C29H22F5NO4 and a molecular weight of 543.49 g/mol. Its IUPAC name is 2-fluoro-5-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]benzoic acid
PubChem CID90917553
Molecular FormulaC29H22F5NO4
Molecular Weight543.49 g/mol
Exact Mass543.15
IUPAC Name2-fluoro-5-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]benzoic acid
SMILESCCCOc1ccc(-c2ccc(F)c(C(=O)O)c2)cc1C(C(=O)c1ccc(C(F)(F)F)cc1F)c1ccc[nH]1
InChIInChI=1S/C29H22F5NO4/c1-2-12-39-25-10-6-17(16-5-9-22(30)20(13-16)28(37)38)14-21(25)26(24-4-3-11-35-24)27(36)19-8-7-18(15-23(19)31)29(32,33)34/h3-11,13-15,26,35H,2,12H2,1H3,(H,37,38)
InChIKeyNCZINJDIJHULNG-UHFFFAOYSA-N
XLogP7.48
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.49
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-Isopropyl-1H-indol-5-yloxy)-3,5-bis-trifluoromethylphenylacetic acid
CID 9803551
5-[4-Butoxy-3-[[[2-fluoranyl-4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]-4,6-dimethyl-pyridine-3-carboxylic acid
CID 52948223
3-[4-(3-Isopropyl-1H-indol-5-yloxy)-3,5-bis-trifluoromethyl-phenyl]-propionic acid
CID 10298167
5-(4-Butoxy-3-((2-fluoro-4-(trifluoromethyl)benzamido)methyl)phenyl)picolinic acid
CID 46879905
5-[4-Butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-3-carboxylic acid
CID 52941520
(2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyridin-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid
CID 71584601
3-Pyridin-2-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 127035471
3-[2-(4-Carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-3-phenylpropanoic acid
CID 46179279
3-[2-(4-Carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2,2-difluoropropanoic acid
CID 46179472
2-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenylmethoxyphenyl]acetic acid
CID 71615941
4,6-difluoro-5-[4-(2-hydroxyethoxy)phenyl]-1H-indole-3-carboxylic acid
CID 86698635
6-Fluoro-5-(4-methoxy-phenyl)-1H-indole-3-carboxylic acid
CID 86698660

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]benzoic acid (CID 90917553) is 2-fluoro-5-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]benzoic acid is CCCOc1ccc(-c2ccc(F)c(C(=O)O)c2)cc1C(C(=O)c1ccc(C(F)(F)F)cc1F)c1ccc[nH]1.
What is the InChIKey of 2-fluoro-5-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]benzoic acid?
The InChIKey is NCZINJDIJHULNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F5NO4/c1-2-12-39-25-10-6-17(16-5-9-22(30)20(13-16)28(37)38)14-21(25)26(24-4-3-11-35-24)27(36)19-8-7-18(15-23(19)31)29(32,33)34/h3-11,13-15,26,35H,2,12H2,1H3,(H,37,38).
What are the key properties of 2-fluoro-5-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]benzoic acid?
2-fluoro-5-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]benzoic acid has a molecular weight of 543.49 g/mol, XLogP of 7.48, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]benzoic acid is sourced from PubChem (CID 90917553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).