3-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]butanoyloxy]butanoic acid

C24H20ClF3O7 — CID 146460022

IUPAC3-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]butanoyloxy]butanoic acid
SMILESCC(CC(=O)O)OC(=O)CC(C)Oc1cc(C(F)(F)F)ccc1-c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C24H20ClF3O7/c1-12(8-21(30)31)34-22(32)9-13(2)33-19-10-14(24(26,27)28)6-7-16(19)20-11-18(29)15-4-3-5-17(25)23(15)35-20/h3-7,10-13H,8-9H2,1-2H3,(H,30,31)
InChIKeySNMZGQQTEPTHPB-UHFFFAOYSA-N
MW512.86 g/mol
LogP5.70
Rot. Bonds8

About 3-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]butanoyloxy]butanoic acid

3-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]butanoyloxy]butanoic acid (PubChem CID 146460022) has the molecular formula C24H20ClF3O7 and a molecular weight of 512.86 g/mol. Its IUPAC name is 3-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]butanoyloxy]butanoic acid.

Molecular Properties

Compound Name3-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]butanoyloxy]butanoic acid
PubChem CID146460022
Molecular FormulaC24H20ClF3O7
Molecular Weight512.86 g/mol
Exact Mass512.08
IUPAC Name3-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]butanoyloxy]butanoic acid
SMILESCC(CC(=O)O)OC(=O)CC(C)Oc1cc(C(F)(F)F)ccc1-c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C24H20ClF3O7/c1-12(8-21(30)31)34-22(32)9-13(2)33-19-10-14(24(26,27)28)6-7-16(19)20-11-18(29)15-4-3-5-17(25)23(15)35-20/h3-7,10-13H,8-9H2,1-2H3,(H,30,31)
InChIKeySNMZGQQTEPTHPB-UHFFFAOYSA-N
XLogP5.70
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.86
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]butanoyloxy]butanoic acid?
The IUPAC name of 3-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]butanoyloxy]butanoic acid (CID 146460022) is 3-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]butanoyloxy]butanoic acid.
What is the SMILES notation for 3-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]butanoyloxy]butanoic acid?
The canonical SMILES for 3-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]butanoyloxy]butanoic acid is CC(CC(=O)O)OC(=O)CC(C)Oc1cc(C(F)(F)F)ccc1-c1cc(=O)c2cccc(Cl)c2o1.
What is the InChIKey of 3-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]butanoyloxy]butanoic acid?
The InChIKey is SNMZGQQTEPTHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3O7/c1-12(8-21(30)31)34-22(32)9-13(2)33-19-10-14(24(26,27)28)6-7-16(19)20-11-18(29)15-4-3-5-17(25)23(15)35-20/h3-7,10-13H,8-9H2,1-2H3,(H,30,31).
What are the key properties of 3-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]butanoyloxy]butanoic acid?
3-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]butanoyloxy]butanoic acid has a molecular weight of 512.86 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]butanoyloxy]butanoic acid is sourced from PubChem (CID 146460022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).