2-[4-(trifluoromethyl)benzoyl]benzo[f]chromen-3-one

C21H11F3O3 — CID 42637275

IUPAC2-[4-(trifluoromethyl)benzoyl]benzo[f]chromen-3-one
SMILESO=C(c1ccc(C(F)(F)F)cc1)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C21H11F3O3/c22-21(23,24)14-8-5-13(6-9-14)19(25)17-11-16-15-4-2-1-3-12(15)7-10-18(16)27-20(17)26/h1-11H
InChIKeyFJHPRZJANMFFNT-UHFFFAOYSA-N
MW368.31 g/mol
LogP5.20
Rot. Bonds2

About 2-[4-(trifluoromethyl)benzoyl]benzo[f]chromen-3-one

2-[4-(trifluoromethyl)benzoyl]benzo[f]chromen-3-one (PubChem CID 42637275) has the molecular formula C21H11F3O3 and a molecular weight of 368.31 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)benzoyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)benzoyl]benzo[f]chromen-3-one
PubChem CID42637275
Molecular FormulaC21H11F3O3
Molecular Weight368.31 g/mol
Exact Mass368.07
IUPAC Name2-[4-(trifluoromethyl)benzoyl]benzo[f]chromen-3-one
SMILESO=C(c1ccc(C(F)(F)F)cc1)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C21H11F3O3/c22-21(23,24)14-8-5-13(6-9-14)19(25)17-11-16-15-4-2-1-3-12(15)7-10-18(16)27-20(17)26/h1-11H
InChIKeyFJHPRZJANMFFNT-UHFFFAOYSA-N
XLogP5.20
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.31
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)benzoyl]benzo[f]chromen-3-one?
The IUPAC name of 2-[4-(trifluoromethyl)benzoyl]benzo[f]chromen-3-one (CID 42637275) is 2-[4-(trifluoromethyl)benzoyl]benzo[f]chromen-3-one.
What is the SMILES notation for 2-[4-(trifluoromethyl)benzoyl]benzo[f]chromen-3-one?
The canonical SMILES for 2-[4-(trifluoromethyl)benzoyl]benzo[f]chromen-3-one is O=C(c1ccc(C(F)(F)F)cc1)c1cc2c(ccc3ccccc32)oc1=O.
What is the InChIKey of 2-[4-(trifluoromethyl)benzoyl]benzo[f]chromen-3-one?
The InChIKey is FJHPRZJANMFFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F3O3/c22-21(23,24)14-8-5-13(6-9-14)19(25)17-11-16-15-4-2-1-3-12(15)7-10-18(16)27-20(17)26/h1-11H.
What are the key properties of 2-[4-(trifluoromethyl)benzoyl]benzo[f]chromen-3-one?
2-[4-(trifluoromethyl)benzoyl]benzo[f]chromen-3-one has a molecular weight of 368.31 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)benzoyl]benzo[f]chromen-3-one is sourced from PubChem (CID 42637275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).