2-[4-(trifluoromethyl)benzoyl]-1,2-dihydrobenzo[f]chromen-3-one

C21H13F3O3 — CID 42637493

IUPAC2-[4-(trifluoromethyl)benzoyl]-1,2-dihydrobenzo[f]chromen-3-one
SMILESO=C1Oc2ccc3ccccc3c2CC1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H13F3O3/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/h1-10,17H,11H2
InChIKeyBEHURMSRUXWLET-UHFFFAOYSA-N
MW370.33 g/mol
LogP4.82
Rot. Bonds2

About 2-[4-(trifluoromethyl)benzoyl]-1,2-dihydrobenzo[f]chromen-3-one

2-[4-(trifluoromethyl)benzoyl]-1,2-dihydrobenzo[f]chromen-3-one (PubChem CID 42637493) has the molecular formula C21H13F3O3 and a molecular weight of 370.33 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)benzoyl]-1,2-dihydrobenzo[f]chromen-3-one.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)benzoyl]-1,2-dihydrobenzo[f]chromen-3-one
PubChem CID42637493
Molecular FormulaC21H13F3O3
Molecular Weight370.33 g/mol
Exact Mass370.08
IUPAC Name2-[4-(trifluoromethyl)benzoyl]-1,2-dihydrobenzo[f]chromen-3-one
SMILESO=C1Oc2ccc3ccccc3c2CC1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H13F3O3/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/h1-10,17H,11H2
InChIKeyBEHURMSRUXWLET-UHFFFAOYSA-N
XLogP4.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)benzoyl]-1,2-dihydrobenzo[f]chromen-3-one?
The IUPAC name of 2-[4-(trifluoromethyl)benzoyl]-1,2-dihydrobenzo[f]chromen-3-one (CID 42637493) is 2-[4-(trifluoromethyl)benzoyl]-1,2-dihydrobenzo[f]chromen-3-one.
What is the SMILES notation for 2-[4-(trifluoromethyl)benzoyl]-1,2-dihydrobenzo[f]chromen-3-one?
The canonical SMILES for 2-[4-(trifluoromethyl)benzoyl]-1,2-dihydrobenzo[f]chromen-3-one is O=C1Oc2ccc3ccccc3c2CC1C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethyl)benzoyl]-1,2-dihydrobenzo[f]chromen-3-one?
The InChIKey is BEHURMSRUXWLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3O3/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/h1-10,17H,11H2.
What are the key properties of 2-[4-(trifluoromethyl)benzoyl]-1,2-dihydrobenzo[f]chromen-3-one?
2-[4-(trifluoromethyl)benzoyl]-1,2-dihydrobenzo[f]chromen-3-one has a molecular weight of 370.33 g/mol, XLogP of 4.82, 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]-1,2-dihydrobenzo[f]chromen-3-one is sourced from PubChem (CID 42637493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).