(3-oxobenzo[f]chromen-1-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate

C28H17F3O4 — CID 2453078

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESO=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H17F3O4/c29-28(30,31)20-12-9-18(10-13-20)21-6-3-4-8-23(21)27(33)34-16-19-15-25(32)35-24-14-11-17-5-1-2-7-22(17)26(19)24/h1-15H,16H2
InChIKeyNWZIYSKCZZWURH-UHFFFAOYSA-N
MW474.43 g/mol
LogP6.99
Rot. Bonds4

About (3-oxobenzo[f]chromen-1-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate

(3-oxobenzo[f]chromen-1-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 2453078) has the molecular formula C28H17F3O4 and a molecular weight of 474.43 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate
PubChem CID2453078
Molecular FormulaC28H17F3O4
Molecular Weight474.43 g/mol
Exact Mass474.11
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESO=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H17F3O4/c29-28(30,31)20-12-9-18(10-13-20)21-6-3-4-8-23(21)27(33)34-16-19-15-25(32)35-24-14-11-17-5-1-2-7-22(17)26(19)24/h1-15H,16H2
InChIKeyNWZIYSKCZZWURH-UHFFFAOYSA-N
XLogP6.99
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.43
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3-oxobenzo[f]chromen-1-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate (CID 2453078) is (3-oxobenzo[f]chromen-1-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate is O=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is NWZIYSKCZZWURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F3O4/c29-28(30,31)20-12-9-18(10-13-20)21-6-3-4-8-23(21)27(33)34-16-19-15-25(32)35-24-14-11-17-5-1-2-7-22(17)26(19)24/h1-15H,16H2.
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate?
(3-oxobenzo[f]chromen-1-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 474.43 g/mol, XLogP of 6.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 2453078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).