7-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]heptanoic acid

C23H20ClF3O5 — CID 146459982

IUPAC7-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]heptanoic acid
SMILESO=C(O)CCCCCCOc1cc(C(F)(F)F)ccc1-c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C23H20ClF3O5/c24-17-7-5-6-15-18(28)13-20(32-22(15)17)16-10-9-14(23(25,26)27)12-19(16)31-11-4-2-1-3-8-21(29)30/h5-7,9-10,12-13H,1-4,8,11H2,(H,29,30)
InChIKeyWOIRHDJJXZBMCM-UHFFFAOYSA-N
MW468.86 g/mol
LogP6.55
Rot. Bonds9

About 7-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]heptanoic acid

7-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]heptanoic acid (PubChem CID 146459982) has the molecular formula C23H20ClF3O5 and a molecular weight of 468.86 g/mol. Its IUPAC name is 7-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]heptanoic acid.

Molecular Properties

Compound Name7-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]heptanoic acid
PubChem CID146459982
Molecular FormulaC23H20ClF3O5
Molecular Weight468.86 g/mol
Exact Mass468.10
IUPAC Name7-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]heptanoic acid
SMILESO=C(O)CCCCCCOc1cc(C(F)(F)F)ccc1-c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C23H20ClF3O5/c24-17-7-5-6-15-18(28)13-20(32-22(15)17)16-10-9-14(23(25,26)27)12-19(16)31-11-4-2-1-3-8-21(29)30/h5-7,9-10,12-13H,1-4,8,11H2,(H,29,30)
InChIKeyWOIRHDJJXZBMCM-UHFFFAOYSA-N
XLogP6.55
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.86
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]heptanoic acid?
The IUPAC name of 7-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]heptanoic acid (CID 146459982) is 7-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]heptanoic acid.
What is the SMILES notation for 7-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]heptanoic acid?
The canonical SMILES for 7-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]heptanoic acid is O=C(O)CCCCCCOc1cc(C(F)(F)F)ccc1-c1cc(=O)c2cccc(Cl)c2o1.
What is the InChIKey of 7-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]heptanoic acid?
The InChIKey is WOIRHDJJXZBMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3O5/c24-17-7-5-6-15-18(28)13-20(32-22(15)17)16-10-9-14(23(25,26)27)12-19(16)31-11-4-2-1-3-8-21(29)30/h5-7,9-10,12-13H,1-4,8,11H2,(H,29,30).
What are the key properties of 7-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]heptanoic acid?
7-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]heptanoic acid has a molecular weight of 468.86 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]heptanoic acid is sourced from PubChem (CID 146459982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).