1-O-(2-methylphenyl) 3-O-[2-(trifluoromethyl)phenyl] propanedioate

C17H13F3O4 — CID 90195229

IUPAC1-O-(2-methylphenyl) 3-O-[2-(trifluoromethyl)phenyl] propanedioate
SMILESCc1ccccc1OC(=O)CC(=O)Oc1ccccc1C(F)(F)F
InChIInChI=1S/C17H13F3O4/c1-11-6-2-4-8-13(11)23-15(21)10-16(22)24-14-9-5-3-7-12(14)17(18,19)20/h2-9H,10H2,1H3
InChIKeyNRBOFWAOGLKFEQ-UHFFFAOYSA-N
MW338.28 g/mol
LogP3.91
Rot. Bonds4

About 1-O-(2-methylphenyl) 3-O-[2-(trifluoromethyl)phenyl] propanedioate

1-O-(2-methylphenyl) 3-O-[2-(trifluoromethyl)phenyl] propanedioate (PubChem CID 90195229) has the molecular formula C17H13F3O4 and a molecular weight of 338.28 g/mol. Its IUPAC name is 1-O-(2-methylphenyl) 3-O-[2-(trifluoromethyl)phenyl] propanedioate.

Molecular Properties

Compound Name1-O-(2-methylphenyl) 3-O-[2-(trifluoromethyl)phenyl] propanedioate
PubChem CID90195229
Molecular FormulaC17H13F3O4
Molecular Weight338.28 g/mol
Exact Mass338.08
IUPAC Name1-O-(2-methylphenyl) 3-O-[2-(trifluoromethyl)phenyl] propanedioate
SMILESCc1ccccc1OC(=O)CC(=O)Oc1ccccc1C(F)(F)F
InChIInChI=1S/C17H13F3O4/c1-11-6-2-4-8-13(11)23-15(21)10-16(22)24-14-9-5-3-7-12(14)17(18,19)20/h2-9H,10H2,1H3
InChIKeyNRBOFWAOGLKFEQ-UHFFFAOYSA-N
XLogP3.91
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 ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-methylphenyl) 3,3-dimethylbutanoate
CID 78776850
[2-(trifluoromethyl)phenyl] 2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetate
CID 69130043
[[2-oxo-2-[2-(trifluoromethyl)phenoxy]ethyl]amino]methylphosphonic acid
CID 54454024
(2-methylphenyl) 2-(propanoylamino)acetate
CID 110670244
methyl 3-[2-(trifluoromethyl)phenoxy]butanoate
CID 43536036
1-chloroethyl [2-(trifluoromethyl)phenyl] carbonate
CID 86731840
(2-methylphenyl) 2-[[2-(4-fluorophenyl)acetyl]amino]acetate
CID 110670271
2-acetamido-3-[2-(trifluoromethyl)phenoxy]propanoic acid
CID 65442776
ethyl 3-[2-(trifluoromethyl)phenoxy]propanoate
CID 43365238
but-1-ene;[2-(trifluoromethyl)phenyl] hydrogen carbonate
CID 160721930
(2-methylphenyl) 3-sulfanylbutanoate
CID 118306824
(2-methylphenyl) 4-methylpentanoate
CID 78776879

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methylphenyl) 3-O-[2-(trifluoromethyl)phenyl] propanedioate?
The IUPAC name of 1-O-(2-methylphenyl) 3-O-[2-(trifluoromethyl)phenyl] propanedioate (CID 90195229) is 1-O-(2-methylphenyl) 3-O-[2-(trifluoromethyl)phenyl] propanedioate.
What is the SMILES notation for 1-O-(2-methylphenyl) 3-O-[2-(trifluoromethyl)phenyl] propanedioate?
The canonical SMILES for 1-O-(2-methylphenyl) 3-O-[2-(trifluoromethyl)phenyl] propanedioate is Cc1ccccc1OC(=O)CC(=O)Oc1ccccc1C(F)(F)F.
What is the InChIKey of 1-O-(2-methylphenyl) 3-O-[2-(trifluoromethyl)phenyl] propanedioate?
The InChIKey is NRBOFWAOGLKFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3O4/c1-11-6-2-4-8-13(11)23-15(21)10-16(22)24-14-9-5-3-7-12(14)17(18,19)20/h2-9H,10H2,1H3.
What are the key properties of 1-O-(2-methylphenyl) 3-O-[2-(trifluoromethyl)phenyl] propanedioate?
1-O-(2-methylphenyl) 3-O-[2-(trifluoromethyl)phenyl] propanedioate has a molecular weight of 338.28 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methylphenyl) 3-O-[2-(trifluoromethyl)phenyl] propanedioate is sourced from PubChem (CID 90195229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).