(3-oxobenzo[f]chromen-1-yl)methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate

C24H15F3N2O4 — CID 3448025

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
SMILESO=C(Cn1c(C(F)(F)F)nc2ccccc21)OCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C24H15F3N2O4/c25-24(26,27)23-28-17-7-3-4-8-18(17)29(23)12-21(31)32-13-15-11-20(30)33-19-10-9-14-5-1-2-6-16(14)22(15)19/h1-11H,12-13H2
InChIKeyBCDSZSXGPHLDIP-UHFFFAOYSA-N
MW452.39 g/mol
LogP5.06
Rot. Bonds4

About (3-oxobenzo[f]chromen-1-yl)methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate

(3-oxobenzo[f]chromen-1-yl)methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate (PubChem CID 3448025) has the molecular formula C24H15F3N2O4 and a molecular weight of 452.39 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
PubChem CID3448025
Molecular FormulaC24H15F3N2O4
Molecular Weight452.39 g/mol
Exact Mass452.10
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
SMILESO=C(Cn1c(C(F)(F)F)nc2ccccc21)OCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C24H15F3N2O4/c25-24(26,27)23-28-17-7-3-4-8-18(17)29(23)12-21(31)32-13-15-11-20(30)33-19-10-9-14-5-1-2-6-16(14)22(15)19/h1-11H,12-13H2
InChIKeyBCDSZSXGPHLDIP-UHFFFAOYSA-N
XLogP5.06
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.39
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-oxobenzo[f]chromen-1-yl)methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate
CID 31593603
1-benzofuran-2-ylmethyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 34155699
(3-oxobenzo[f]chromen-1-yl)methyl 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8506043
[2-(benzylamino)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 4779634
(3-oxobenzo[f]chromen-1-yl)methyl 2-thiophen-3-ylacetate
CID 2550404
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 46806056
(3-oxobenzo[f]chromen-1-yl)methyl 3-cyclohexylpropanoate
CID 3497590
(2-phenyl-1,3-thiazol-5-yl)methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 4877188
(3-oxobenzo[f]chromen-1-yl)methyl 2-(4-benzoylphenoxy)acetate
CID 3905172
(3-oxobenzo[f]chromen-1-yl)methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251817
(3-oxobenzo[f]chromen-1-yl)methyl 2-(thiophene-2-carbonylamino)acetate
CID 7807973
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 29348413

Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate (CID 3448025) is (3-oxobenzo[f]chromen-1-yl)methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate is O=C(Cn1c(C(F)(F)F)nc2ccccc21)OCc1cc(=O)oc2ccc3ccccc3c12.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
The InChIKey is BCDSZSXGPHLDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N2O4/c25-24(26,27)23-28-17-7-3-4-8-18(17)29(23)12-21(31)32-13-15-11-20(30)33-19-10-9-14-5-1-2-6-16(14)22(15)19/h1-11H,12-13H2.
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
(3-oxobenzo[f]chromen-1-yl)methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate has a molecular weight of 452.39 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate is sourced from PubChem (CID 3448025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).