[(E)-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl] pyridine-4-carboxylate

C16H12F3NO3 — CID 175215487

IUPAC[(E)-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl] pyridine-4-carboxylate
SMILESC/C(=C\OC(=O)c1ccncc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H12F3NO3/c1-11(10-22-15(21)13-6-8-20-9-7-13)12-2-4-14(5-3-12)23-16(17,18)19/h2-10H,1H3/b11-10+
InChIKeyUXTNLYBZDLTCKS-ZHACJKMWSA-N
MW323.27 g/mol
LogP4.20
Rot. Bonds4

About [(E)-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl] pyridine-4-carboxylate

[(E)-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl] pyridine-4-carboxylate (PubChem CID 175215487) has the molecular formula C16H12F3NO3 and a molecular weight of 323.27 g/mol. Its IUPAC name is [(E)-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[(E)-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl] pyridine-4-carboxylate
PubChem CID175215487
Molecular FormulaC16H12F3NO3
Molecular Weight323.27 g/mol
Exact Mass323.08
IUPAC Name[(E)-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl] pyridine-4-carboxylate
SMILESC/C(=C\OC(=O)c1ccncc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H12F3NO3/c1-11(10-22-15(21)13-6-8-20-9-7-13)12-2-4-14(5-3-12)23-16(17,18)19/h2-10H,1H3/b11-10+
InChIKeyUXTNLYBZDLTCKS-ZHACJKMWSA-N
XLogP4.20
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

pyridin-4-yl-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride
CID 68682751
(Z)-4-[4-(trifluoromethoxy)phenyl]pent-3-en-2-one
CID 103970826
N-[4-(trifluoromethoxy)phenyl]pyridine-4-carboxamide
CID 2711308
phosphanyl-[4-(trifluoromethoxy)phenyl]methanone
CID 170761962
3-[4-(trifluoromethoxy)phenyl]but-2-en-1-amine
CID 76997280
formyl pyridine-4-carboxylate
CID 54232174
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
methyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate
CID 66707351
N,N-ditert-butyl-4-(trifluoromethoxy)benzamide
CID 59614232
pyridine;4-[4-(trifluoromethoxy)benzoyl]benzamide
CID 155345914
pyridine;4-[4-(trifluoromethoxy)phenyl]benzamide
CID 155075156
CID 59303798
CID 59303798

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl] pyridine-4-carboxylate?
The IUPAC name of [(E)-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl] pyridine-4-carboxylate (CID 175215487) is [(E)-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl] pyridine-4-carboxylate.
What is the SMILES notation for [(E)-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl] pyridine-4-carboxylate?
The canonical SMILES for [(E)-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl] pyridine-4-carboxylate is C/C(=C\OC(=O)c1ccncc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [(E)-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl] pyridine-4-carboxylate?
The InChIKey is UXTNLYBZDLTCKS-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H12F3NO3/c1-11(10-22-15(21)13-6-8-20-9-7-13)12-2-4-14(5-3-12)23-16(17,18)19/h2-10H,1H3/b11-10+.
What are the key properties of [(E)-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl] pyridine-4-carboxylate?
[(E)-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl] pyridine-4-carboxylate has a molecular weight of 323.27 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl] pyridine-4-carboxylate is sourced from PubChem (CID 175215487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).