3-[4-methoxy-3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]prop-2-enoic acid

C14H15F3O4 — CID 77102521

IUPAC3-[4-methoxy-3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1COC(C)C(F)(F)F
InChIInChI=1S/C14H15F3O4/c1-9(14(15,16)17)21-8-11-7-10(4-6-13(18)19)3-5-12(11)20-2/h3-7,9H,8H2,1-2H3,(H,18,19)
InChIKeyHXJPMGBCOXTHBL-UHFFFAOYSA-N
MW304.26 g/mol
LogP3.26
Rot. Bonds6

About 3-[4-methoxy-3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]prop-2-enoic acid

3-[4-methoxy-3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]prop-2-enoic acid (PubChem CID 77102521) has the molecular formula C14H15F3O4 and a molecular weight of 304.26 g/mol. Its IUPAC name is 3-[4-methoxy-3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-methoxy-3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]prop-2-enoic acid
PubChem CID77102521
Molecular FormulaC14H15F3O4
Molecular Weight304.26 g/mol
Exact Mass304.09
IUPAC Name3-[4-methoxy-3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1COC(C)C(F)(F)F
InChIInChI=1S/C14H15F3O4/c1-9(14(15,16)17)21-8-11-7-10(4-6-13(18)19)3-5-12(11)20-2/h3-7,9H,8H2,1-2H3,(H,18,19)
InChIKeyHXJPMGBCOXTHBL-UHFFFAOYSA-N
XLogP3.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 53.26
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-[4-methoxy-3-(pentoxymethyl)phenyl]prop-2-enoic acid
CID 76908991
3-[3-(cyclohexyloxymethyl)-4-methoxyphenyl]prop-2-enoic acid
CID 76908216
3-[4-methoxy-3-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76890239
(E)-3-[3-[(2-acetyl-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid
CID 6033497
3-[3-[(2-acetyl-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid
CID 4194844
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
(E)-3-[3-ethyl-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170999094
3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methoxybenzaldehyde
CID 102722538
(E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 168908115
(E)-3-[3-[(3-ethylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid
CID 6033776
(E)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]prop-2-enoic acid;yttrium
CID 58284179
(E)-3-[4-(butan-2-yloxymethyl)-3-fluorophenyl]prop-2-enoic acid
CID 109375600

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-methoxy-3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]prop-2-enoic acid (CID 77102521) is 3-[4-methoxy-3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-methoxy-3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-methoxy-3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]prop-2-enoic acid is COc1ccc(C=CC(=O)O)cc1COC(C)C(F)(F)F.
What is the InChIKey of 3-[4-methoxy-3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]prop-2-enoic acid?
The InChIKey is HXJPMGBCOXTHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O4/c1-9(14(15,16)17)21-8-11-7-10(4-6-13(18)19)3-5-12(11)20-2/h3-7,9H,8H2,1-2H3,(H,18,19).
What are the key properties of 3-[4-methoxy-3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]prop-2-enoic acid?
3-[4-methoxy-3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]prop-2-enoic acid has a molecular weight of 304.26 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77102521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).