3-[2-(8-chloro-4-oxochromen-2-yl)-3-fluoro-5-methylphenoxy]propanoic acid

C19H14ClFO5 — CID 146460035

IUPAC3-[2-(8-chloro-4-oxochromen-2-yl)-3-fluoro-5-methylphenoxy]propanoic acid
SMILESCc1cc(F)c(-c2cc(=O)c3cccc(Cl)c3o2)c(OCCC(=O)O)c1
InChIInChI=1S/C19H14ClFO5/c1-10-7-13(21)18(15(8-10)25-6-5-17(23)24)16-9-14(22)11-3-2-4-12(20)19(11)26-16/h2-4,7-9H,5-6H2,1H3,(H,23,24)
InChIKeyWBUSOQVOMBNPJC-UHFFFAOYSA-N
MW376.77 g/mol
LogP4.41
Rot. Bonds5

About 3-[2-(8-chloro-4-oxochromen-2-yl)-3-fluoro-5-methylphenoxy]propanoic acid

3-[2-(8-chloro-4-oxochromen-2-yl)-3-fluoro-5-methylphenoxy]propanoic acid (PubChem CID 146460035) has the molecular formula C19H14ClFO5 and a molecular weight of 376.77 g/mol. Its IUPAC name is 3-[2-(8-chloro-4-oxochromen-2-yl)-3-fluoro-5-methylphenoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-(8-chloro-4-oxochromen-2-yl)-3-fluoro-5-methylphenoxy]propanoic acid
PubChem CID146460035
Molecular FormulaC19H14ClFO5
Molecular Weight376.77 g/mol
Exact Mass376.05
IUPAC Name3-[2-(8-chloro-4-oxochromen-2-yl)-3-fluoro-5-methylphenoxy]propanoic acid
SMILESCc1cc(F)c(-c2cc(=O)c3cccc(Cl)c3o2)c(OCCC(=O)O)c1
InChIInChI=1S/C19H14ClFO5/c1-10-7-13(21)18(15(8-10)25-6-5-17(23)24)16-9-14(22)11-3-2-4-12(20)19(11)26-16/h2-4,7-9H,5-6H2,1H3,(H,23,24)
InChIKeyWBUSOQVOMBNPJC-UHFFFAOYSA-N
XLogP4.41
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.77
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]propanoic acid
CID 154647322
4-[2-(8-chloro-4-oxochromen-2-yl)-5-methoxy-4-methylphenoxy]butanoic acid
CID 146459946
4-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethoxy)phenoxy]butanoic acid
CID 146460158
2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]acetic acid
CID 154647312
2-[2-(2,6-difluorophenyl)-4-oxochromen-8-yl]acetic acid
CID 19741674
ethyl 5-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]pentanoate
CID 164987796
ethyl 6-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]-2-oxohexanoate
CID 165062483
2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]-3,3-dimethylbutanoic acid
CID 174198648
2-[2-(3-aminopropoxy)-4-bromophenyl]-8-chlorochromen-4-one
CID 151649814
1-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]propyl]-3-(4-methylphenyl)sulfonylurea
CID 154928270
2-[3-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]propylamino]-2-oxoacetic acid
CID 154647338
8-chloro-2-(2-hydroxy-5-methylphenyl)chromen-4-one
CID 146460462

Frequently Asked Questions

What is the IUPAC name of 3-[2-(8-chloro-4-oxochromen-2-yl)-3-fluoro-5-methylphenoxy]propanoic acid?
The IUPAC name of 3-[2-(8-chloro-4-oxochromen-2-yl)-3-fluoro-5-methylphenoxy]propanoic acid (CID 146460035) is 3-[2-(8-chloro-4-oxochromen-2-yl)-3-fluoro-5-methylphenoxy]propanoic acid.
What is the SMILES notation for 3-[2-(8-chloro-4-oxochromen-2-yl)-3-fluoro-5-methylphenoxy]propanoic acid?
The canonical SMILES for 3-[2-(8-chloro-4-oxochromen-2-yl)-3-fluoro-5-methylphenoxy]propanoic acid is Cc1cc(F)c(-c2cc(=O)c3cccc(Cl)c3o2)c(OCCC(=O)O)c1.
What is the InChIKey of 3-[2-(8-chloro-4-oxochromen-2-yl)-3-fluoro-5-methylphenoxy]propanoic acid?
The InChIKey is WBUSOQVOMBNPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFO5/c1-10-7-13(21)18(15(8-10)25-6-5-17(23)24)16-9-14(22)11-3-2-4-12(20)19(11)26-16/h2-4,7-9H,5-6H2,1H3,(H,23,24).
What are the key properties of 3-[2-(8-chloro-4-oxochromen-2-yl)-3-fluoro-5-methylphenoxy]propanoic acid?
3-[2-(8-chloro-4-oxochromen-2-yl)-3-fluoro-5-methylphenoxy]propanoic acid has a molecular weight of 376.77 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(8-chloro-4-oxochromen-2-yl)-3-fluoro-5-methylphenoxy]propanoic acid is sourced from PubChem (CID 146460035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).