4-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxybutanoic acid

C20H15F3O5 — CID 20989366

IUPAC4-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxybutanoic acid
SMILESO=C(O)CCCOc1ccc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc2c1
InChIInChI=1S/C20H15F3O5/c21-20(22,23)19-17(12-5-2-1-3-6-12)18(26)14-9-8-13(11-15(14)28-19)27-10-4-7-16(24)25/h1-3,5-6,8-9,11H,4,7,10H2,(H,24,25)
InChIKeyWNXHSNWICQEEIM-UHFFFAOYSA-N
MW392.33 g/mol
LogP4.72
Rot. Bonds6

About 4-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxybutanoic acid

4-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxybutanoic acid (PubChem CID 20989366) has the molecular formula C20H15F3O5 and a molecular weight of 392.33 g/mol. Its IUPAC name is 4-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxybutanoic acid
PubChem CID20989366
Molecular FormulaC20H15F3O5
Molecular Weight392.33 g/mol
Exact Mass392.09
IUPAC Name4-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxybutanoic acid
SMILESO=C(O)CCCOc1ccc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc2c1
InChIInChI=1S/C20H15F3O5/c21-20(22,23)19-17(12-5-2-1-3-6-12)18(26)14-9-8-13(11-15(14)28-19)27-10-4-7-16(24)25/h1-3,5-6,8-9,11H,4,7,10H2,(H,24,25)
InChIKeyWNXHSNWICQEEIM-UHFFFAOYSA-N
XLogP4.72
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 54.72
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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Related Compounds

3-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid
CID 20989867
7-methoxy-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 746442
prop-2-enyl 2-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxyacetate
CID 3396308
7-[(4-bromophenyl)methoxy]-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 3572340
[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] cyclopropanecarboxylate
CID 2036381
7-[2-hydroxy-2-(propan-2-ylamino)propoxy]-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 70448638
[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] 3-methoxybenzoate
CID 2044468
2-[3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-(2-phenylethyl)acetamide
CID 2476232
7-butoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 2315896
6-(4-oxo-3-phenylchromen-7-yl)oxyhexanoic acid
CID 54129732
[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate
CID 110274424
4-[3-(2-tert-butylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid
CID 22688043

Frequently Asked Questions

What is the IUPAC name of 4-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxybutanoic acid?
The IUPAC name of 4-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxybutanoic acid (CID 20989366) is 4-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxybutanoic acid.
What is the SMILES notation for 4-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxybutanoic acid?
The canonical SMILES for 4-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxybutanoic acid is O=C(O)CCCOc1ccc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc2c1.
What is the InChIKey of 4-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxybutanoic acid?
The InChIKey is WNXHSNWICQEEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3O5/c21-20(22,23)19-17(12-5-2-1-3-6-12)18(26)14-9-8-13(11-15(14)28-19)27-10-4-7-16(24)25/h1-3,5-6,8-9,11H,4,7,10H2,(H,24,25).
What are the key properties of 4-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxybutanoic acid?
4-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxybutanoic acid has a molecular weight of 392.33 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxybutanoic acid is sourced from PubChem (CID 20989366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).