(4-methoxycarbonylphenyl)methyl 3-(trifluoromethyl)benzoate

C17H13F3O4 — CID 2367104

IUPAC(4-methoxycarbonylphenyl)methyl 3-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(COC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H13F3O4/c1-23-15(21)12-7-5-11(6-8-12)10-24-16(22)13-3-2-4-14(9-13)17(18,19)20/h2-9H,10H2,1H3
InChIKeyKRGMHCTYHWTEIV-UHFFFAOYSA-N
MW338.28 g/mol
LogP3.85
Rot. Bonds4

About (4-methoxycarbonylphenyl)methyl 3-(trifluoromethyl)benzoate

(4-methoxycarbonylphenyl)methyl 3-(trifluoromethyl)benzoate (PubChem CID 2367104) has the molecular formula C17H13F3O4 and a molecular weight of 338.28 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl)methyl 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl)methyl 3-(trifluoromethyl)benzoate
PubChem CID2367104
Molecular FormulaC17H13F3O4
Molecular Weight338.28 g/mol
Exact Mass338.08
IUPAC Name(4-methoxycarbonylphenyl)methyl 3-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(COC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H13F3O4/c1-23-15(21)12-7-5-11(6-8-12)10-24-16(22)13-3-2-4-14(9-13)17(18,19)20/h2-9H,10H2,1H3
InChIKeyKRGMHCTYHWTEIV-UHFFFAOYSA-N
XLogP3.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.28
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl)methyl 3-(trifluoromethyl)benzoate?
The IUPAC name of (4-methoxycarbonylphenyl)methyl 3-(trifluoromethyl)benzoate (CID 2367104) is (4-methoxycarbonylphenyl)methyl 3-(trifluoromethyl)benzoate.
What is the SMILES notation for (4-methoxycarbonylphenyl)methyl 3-(trifluoromethyl)benzoate?
The canonical SMILES for (4-methoxycarbonylphenyl)methyl 3-(trifluoromethyl)benzoate is COC(=O)c1ccc(COC(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl)methyl 3-(trifluoromethyl)benzoate?
The InChIKey is KRGMHCTYHWTEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3O4/c1-23-15(21)12-7-5-11(6-8-12)10-24-16(22)13-3-2-4-14(9-13)17(18,19)20/h2-9H,10H2,1H3.
What are the key properties of (4-methoxycarbonylphenyl)methyl 3-(trifluoromethyl)benzoate?
(4-methoxycarbonylphenyl)methyl 3-(trifluoromethyl)benzoate has a molecular weight of 338.28 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl)methyl 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 2367104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).