5-(2-methylprop-2-enoyloxy)-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanoic acid

C17H17F3O5 — CID 70290324

IUPAC5-(2-methylprop-2-enoyloxy)-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanoic acid
SMILESC=C(C)C(=O)OCCCC(=Cc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C17H17F3O5/c1-11(2)16(23)24-9-3-4-13(15(21)22)10-12-5-7-14(8-6-12)25-17(18,19)20/h5-8,10H,1,3-4,9H2,2H3,(H,21,22)
InChIKeyWXYMMNCIXOCVRX-UHFFFAOYSA-N
MW358.31 g/mol
LogP3.95
Rot. Bonds8

About 5-(2-methylprop-2-enoyloxy)-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanoic acid

5-(2-methylprop-2-enoyloxy)-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanoic acid (PubChem CID 70290324) has the molecular formula C17H17F3O5 and a molecular weight of 358.31 g/mol. Its IUPAC name is 5-(2-methylprop-2-enoyloxy)-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanoic acid.

Molecular Properties

Compound Name5-(2-methylprop-2-enoyloxy)-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanoic acid
PubChem CID70290324
Molecular FormulaC17H17F3O5
Molecular Weight358.31 g/mol
Exact Mass358.10
IUPAC Name5-(2-methylprop-2-enoyloxy)-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanoic acid
SMILESC=C(C)C(=O)OCCCC(=Cc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C17H17F3O5/c1-11(2)16(23)24-9-3-4-13(15(21)22)10-12-5-7-14(8-6-12)25-17(18,19)20/h5-8,10H,1,3-4,9H2,2H3,(H,21,22)
InChIKeyWXYMMNCIXOCVRX-UHFFFAOYSA-N
XLogP3.95
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxypropyl 2-methylprop-2-enoate
CID 70290323
2-[(3,4-difluorophenyl)methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid
CID 70289547
(Z)-2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 124656957
4-(2-methylprop-2-enoyloxy)-2-[[4-(4-octoxybenzoyl)oxyphenyl]methylidene]butanoic acid
CID 70290580
2-[(2,4-dimethylphenyl)methylidene]-5-(2-methylprop-2-enoyloxy)pentanoic acid
CID 70287291
2-[[4-[4-[(2S)-2-methylbutoxy]benzoyl]oxyphenyl]methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid
CID 70290713
4-(2-methylprop-2-enoyloxy)-2-[[4-(4-propylcyclohexyl)phenyl]methylidene]butanoic acid
CID 70289633
4-(2-methylprop-2-enoyloxy)-2-[[4-(4-pentylcyclohexyl)phenyl]methylidene]butanoic acid
CID 70289562
(2E)-4-(3,5-diaminophenyl)-2-[[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid
CID 66822956
5-[4-(trifluoromethoxy)phenoxy]pentan-2-one
CID 113497431
2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enal
CID 79330887
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(trifluoromethoxy)benzoate
CID 177277344

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylprop-2-enoyloxy)-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanoic acid?
The IUPAC name of 5-(2-methylprop-2-enoyloxy)-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanoic acid (CID 70290324) is 5-(2-methylprop-2-enoyloxy)-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanoic acid.
What is the SMILES notation for 5-(2-methylprop-2-enoyloxy)-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanoic acid?
The canonical SMILES for 5-(2-methylprop-2-enoyloxy)-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanoic acid is C=C(C)C(=O)OCCCC(=Cc1ccc(OC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 5-(2-methylprop-2-enoyloxy)-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanoic acid?
The InChIKey is WXYMMNCIXOCVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3O5/c1-11(2)16(23)24-9-3-4-13(15(21)22)10-12-5-7-14(8-6-12)25-17(18,19)20/h5-8,10H,1,3-4,9H2,2H3,(H,21,22).
What are the key properties of 5-(2-methylprop-2-enoyloxy)-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanoic acid?
5-(2-methylprop-2-enoyloxy)-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanoic acid has a molecular weight of 358.31 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylprop-2-enoyloxy)-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanoic acid is sourced from PubChem (CID 70290324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).