(E)-4-oxo-4-[1-[6-(trifluoromethyl)-3-pyridinyl]cyclobutyl]oxybut-2-enoic acid

C14H12F3NO4 — CID 162734107

IUPAC(E)-4-oxo-4-[1-[6-(trifluoromethyl)-3-pyridinyl]cyclobutyl]oxybut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OC1(c2ccc(C(F)(F)F)nc2)CCC1
InChIInChI=1S/C14H12F3NO4/c15-14(16,17)10-3-2-9(8-18-10)13(6-1-7-13)22-12(21)5-4-11(19)20/h2-5,8H,1,6-7H2,(H,19,20)/b5-4+
InChIKeyKZAZMNVLXUOILX-SNAWJCMRSA-N
MW315.25 g/mol
LogP2.66
Rot. Bonds4

About (E)-4-oxo-4-[1-[6-(trifluoromethyl)-3-pyridinyl]cyclobutyl]oxybut-2-enoic acid

(E)-4-oxo-4-[1-[6-(trifluoromethyl)-3-pyridinyl]cyclobutyl]oxybut-2-enoic acid (PubChem CID 162734107) has the molecular formula C14H12F3NO4 and a molecular weight of 315.25 g/mol. Its IUPAC name is (E)-4-oxo-4-[1-[6-(trifluoromethyl)-3-pyridinyl]cyclobutyl]oxybut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[1-[6-(trifluoromethyl)-3-pyridinyl]cyclobutyl]oxybut-2-enoic acid
PubChem CID162734107
Molecular FormulaC14H12F3NO4
Molecular Weight315.25 g/mol
Exact Mass315.07
IUPAC Name(E)-4-oxo-4-[1-[6-(trifluoromethyl)-3-pyridinyl]cyclobutyl]oxybut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OC1(c2ccc(C(F)(F)F)nc2)CCC1
InChIInChI=1S/C14H12F3NO4/c15-14(16,17)10-3-2-9(8-18-10)13(6-1-7-13)22-12(21)5-4-11(19)20/h2-5,8H,1,6-7H2,(H,19,20)/b5-4+
InChIKeyKZAZMNVLXUOILX-SNAWJCMRSA-N
XLogP2.66
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-oxo-4-[1-[6-(trifluoromethyl)-3-pyridinyl]cyclobutyl]oxybut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]methanol
CID 117104583
1-[6-(trifluoromethyl)-3-pyridinyl]cyclobutan-1-amine;hydrochloride
CID 155978324
3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 2783389
1-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 81158696
acetic acid;6-(trifluoromethyl)pyridin-3-ol
CID 162333498
(E)-4-(1-methylcyclobutyl)oxy-4-oxobut-2-enoic acid
CID 162734054
1-[[[6-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]cyclobutane-1-carboxylic acid
CID 166288554
3-[6-(trifluoromethyl)-3-pyridinyl]-8-oxabicyclo[3.2.1]octan-3-ol
CID 171954541
methyl 3-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
CID 170922910
2,2,2-trifluoroacetic acid;4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexane-1-carbaldehyde
CID 175204625
bis[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 87948655
2,2-difluoro-2-[6-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 151780532

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[1-[6-(trifluoromethyl)-3-pyridinyl]cyclobutyl]oxybut-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[1-[6-(trifluoromethyl)-3-pyridinyl]cyclobutyl]oxybut-2-enoic acid (CID 162734107) is (E)-4-oxo-4-[1-[6-(trifluoromethyl)-3-pyridinyl]cyclobutyl]oxybut-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[1-[6-(trifluoromethyl)-3-pyridinyl]cyclobutyl]oxybut-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[1-[6-(trifluoromethyl)-3-pyridinyl]cyclobutyl]oxybut-2-enoic acid is O=C(O)/C=C/C(=O)OC1(c2ccc(C(F)(F)F)nc2)CCC1.
What is the InChIKey of (E)-4-oxo-4-[1-[6-(trifluoromethyl)-3-pyridinyl]cyclobutyl]oxybut-2-enoic acid?
The InChIKey is KZAZMNVLXUOILX-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H12F3NO4/c15-14(16,17)10-3-2-9(8-18-10)13(6-1-7-13)22-12(21)5-4-11(19)20/h2-5,8H,1,6-7H2,(H,19,20)/b5-4+.
What are the key properties of (E)-4-oxo-4-[1-[6-(trifluoromethyl)-3-pyridinyl]cyclobutyl]oxybut-2-enoic acid?
(E)-4-oxo-4-[1-[6-(trifluoromethyl)-3-pyridinyl]cyclobutyl]oxybut-2-enoic acid has a molecular weight of 315.25 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[1-[6-(trifluoromethyl)-3-pyridinyl]cyclobutyl]oxybut-2-enoic acid is sourced from PubChem (CID 162734107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).