3-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-methylprop-2-enoic acid

C12H11F3O4 — CID 123489109

IUPAC3-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-methylprop-2-enoic acid
SMILESCOc1ccc(C=C(C)C(=O)O)cc1OC(F)(F)F
InChIInChI=1S/C12H11F3O4/c1-7(11(16)17)5-8-3-4-9(18-2)10(6-8)19-12(13,14)15/h3-6H,1-2H3,(H,16,17)
InChIKeyIJQFPAKFTZAKSX-UHFFFAOYSA-N
MW276.21 g/mol
LogP3.08
Rot. Bonds4

About 3-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-methylprop-2-enoic acid

3-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-methylprop-2-enoic acid (PubChem CID 123489109) has the molecular formula C12H11F3O4 and a molecular weight of 276.21 g/mol. Its IUPAC name is 3-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-methylprop-2-enoic acid
PubChem CID123489109
Molecular FormulaC12H11F3O4
Molecular Weight276.21 g/mol
Exact Mass276.06
IUPAC Name3-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-methylprop-2-enoic acid
SMILESCOc1ccc(C=C(C)C(=O)O)cc1OC(F)(F)F
InChIInChI=1S/C12H11F3O4/c1-7(11(16)17)5-8-3-4-9(18-2)10(6-8)19-12(13,14)15/h3-6H,1-2H3,(H,16,17)
InChIKeyIJQFPAKFTZAKSX-UHFFFAOYSA-N
XLogP3.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylprop-2-enoic acid
CID 79727135
3-(4-fluoro-3-methoxyphenyl)-2-methylprop-2-enoic acid
CID 123625955
(Z)-3-(3-fluoro-4-methoxyphenyl)-2-methylprop-2-enoic acid
CID 75360951
3-(4-methoxy-3-propoxyphenyl)-2-methylprop-2-enoic acid
CID 79726677
(Z)-2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 124656957
(E)-3-(4-acetamido-3-methoxyphenyl)-2-methylprop-2-enoic acid
CID 70408340
3-[4-(6-bromohexoxy)-3-methoxyphenyl]-2-methylprop-2-enoic acid
CID 175497353
(E)-3-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-2-methylprop-2-enoic acid
CID 90113470
3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid
CID 54467707
4-methoxy-3-(trifluoromethoxy)phenol
CID 67275723
(E)-3-[4-methyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 134650057
1,2-dimethoxy-4-(2-methylprop-1-enyl)benzene
CID 15353455

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-methylprop-2-enoic acid?
The IUPAC name of 3-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-methylprop-2-enoic acid (CID 123489109) is 3-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for 3-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-methylprop-2-enoic acid is COc1ccc(C=C(C)C(=O)O)cc1OC(F)(F)F.
What is the InChIKey of 3-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-methylprop-2-enoic acid?
The InChIKey is IJQFPAKFTZAKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O4/c1-7(11(16)17)5-8-3-4-9(18-2)10(6-8)19-12(13,14)15/h3-6H,1-2H3,(H,16,17).
What are the key properties of 3-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-methylprop-2-enoic acid?
3-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-methylprop-2-enoic acid has a molecular weight of 276.21 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 123489109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).