3-[4-methoxycarbonyl-2-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid

C18H15F3O4 — CID 67170979

IUPAC3-[4-methoxycarbonyl-2-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid
SMILESCOC(=O)c1ccc(CCC(=O)O)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H15F3O4/c1-25-17(24)13-6-5-11(7-8-16(22)23)15(10-13)12-3-2-4-14(9-12)18(19,20)21/h2-6,9-10H,7-8H2,1H3,(H,22,23)
InChIKeyNTIJYYODTLUFDQ-UHFFFAOYSA-N
MW352.31 g/mol
LogP4.18
Rot. Bonds5

About 3-[4-methoxycarbonyl-2-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid

3-[4-methoxycarbonyl-2-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid (PubChem CID 67170979) has the molecular formula C18H15F3O4 and a molecular weight of 352.31 g/mol. Its IUPAC name is 3-[4-methoxycarbonyl-2-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-methoxycarbonyl-2-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid
PubChem CID67170979
Molecular FormulaC18H15F3O4
Molecular Weight352.31 g/mol
Exact Mass352.09
IUPAC Name3-[4-methoxycarbonyl-2-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid
SMILESCOC(=O)c1ccc(CCC(=O)O)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H15F3O4/c1-25-17(24)13-6-5-11(7-8-16(22)23)15(10-13)12-3-2-4-14(9-12)18(19,20)21/h2-6,9-10H,7-8H2,1H3,(H,22,23)
InChIKeyNTIJYYODTLUFDQ-UHFFFAOYSA-N
XLogP4.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-methyl-3-[3-(trifluoromethyl)phenyl]benzoate
CID 67169724
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
methyl 3-(2-amino-4-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzoate
CID 167646102
methyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]benzoate
CID 134622903
3-(2-cyano-4-methoxycarbonylphenyl)propanoic acid
CID 134649245
methyl 2-[3-(trifluoromethyl)phenyl]benzoate
CID 1393351
methyl 3-phenyl-4-(trifluoromethyl)benzoate
CID 11044155
3-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]propanoic acid
CID 11683900
methyl 5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 131871458
4-fluoro-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 52984137
1-[[4-(3-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylic acid
CID 123239957
methyl 3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 134634607

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxycarbonyl-2-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-methoxycarbonyl-2-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid (CID 67170979) is 3-[4-methoxycarbonyl-2-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-methoxycarbonyl-2-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-methoxycarbonyl-2-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid is COC(=O)c1ccc(CCC(=O)O)c(-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[4-methoxycarbonyl-2-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The InChIKey is NTIJYYODTLUFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3O4/c1-25-17(24)13-6-5-11(7-8-16(22)23)15(10-13)12-3-2-4-14(9-12)18(19,20)21/h2-6,9-10H,7-8H2,1H3,(H,22,23).
What are the key properties of 3-[4-methoxycarbonyl-2-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid?
3-[4-methoxycarbonyl-2-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid has a molecular weight of 352.31 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxycarbonyl-2-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 67170979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).