[3,5-difluoro-4-(trifluoromethyl)phenyl] 5-[(E)-2-(2,6-difluoro-4-propoxyphenyl)ethenyl]pyridine-2-carboxylate

C24H16F7NO3 — CID 20717178

IUPAC[3,5-difluoro-4-(trifluoromethyl)phenyl] 5-[(E)-2-(2,6-difluoro-4-propoxyphenyl)ethenyl]pyridine-2-carboxylate
SMILESCCCOc1cc(F)c(/C=C/c2ccc(C(=O)Oc3cc(F)c(C(F)(F)F)c(F)c3)nc2)c(F)c1
InChIInChI=1S/C24H16F7NO3/c1-2-7-34-14-8-17(25)16(18(26)9-14)5-3-13-4-6-21(32-12-13)23(33)35-15-10-19(27)22(20(28)11-15)24(29,30)31/h3-6,8-12H,2,7H2,1H3/b5-3+
InChIKeyGGMPOQFYKGIGTM-HWKANZROSA-N
MW499.38 g/mol
LogP6.84
Rot. Bonds7

About [3,5-difluoro-4-(trifluoromethyl)phenyl] 5-[(E)-2-(2,6-difluoro-4-propoxyphenyl)ethenyl]pyridine-2-carboxylate

[3,5-difluoro-4-(trifluoromethyl)phenyl] 5-[(E)-2-(2,6-difluoro-4-propoxyphenyl)ethenyl]pyridine-2-carboxylate (PubChem CID 20717178) has the molecular formula C24H16F7NO3 and a molecular weight of 499.38 g/mol. Its IUPAC name is [3,5-difluoro-4-(trifluoromethyl)phenyl] 5-[(E)-2-(2,6-difluoro-4-propoxyphenyl)ethenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name[3,5-difluoro-4-(trifluoromethyl)phenyl] 5-[(E)-2-(2,6-difluoro-4-propoxyphenyl)ethenyl]pyridine-2-carboxylate
PubChem CID20717178
Molecular FormulaC24H16F7NO3
Molecular Weight499.38 g/mol
Exact Mass499.10
IUPAC Name[3,5-difluoro-4-(trifluoromethyl)phenyl] 5-[(E)-2-(2,6-difluoro-4-propoxyphenyl)ethenyl]pyridine-2-carboxylate
SMILESCCCOc1cc(F)c(/C=C/c2ccc(C(=O)Oc3cc(F)c(C(F)(F)F)c(F)c3)nc2)c(F)c1
InChIInChI=1S/C24H16F7NO3/c1-2-7-34-14-8-17(25)16(18(26)9-14)5-3-13-4-6-21(32-12-13)23(33)35-15-10-19(27)22(20(28)11-15)24(29,30)31/h3-6,8-12H,2,7H2,1H3/b5-3+
InChIKeyGGMPOQFYKGIGTM-HWKANZROSA-N
XLogP6.84
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.38
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Methoxyphenyl)-1-(2-pyridinyl)-2-propen-1-one
CID 6035979
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate
CID 2312658
[2-[(4-Methoxyphenyl)methylamino]-2-oxoethyl] pyridine-2-carboxylate
CID 2112149
[2-[2-(4-Methoxyphenyl)ethylamino]-2-oxoethyl] pyridine-2-carboxylate
CID 2363580
Methyl 6-[3-(trifluoromethyl)phenoxy]-2-pyridinecarboxylate
CID 3314738
4-[2-[2-Phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
CID 10310313
ethyl 1-(methylnitroso)-3-phenyl-6-(pyridin-2-ylmethoxy)-1H-indene-2-carboxylate
CID 11690159
4-(Pyridin-2-ylmethoxy)benzaldehyde
CID 759667
Picolinic acid, 5-(p-tolyloxy)-
CID 3055222
5-(Benzyloxy)pyridine-2-carboxylic acid
CID 18379352
Ethyl 4-[3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]benzoate
CID 2822193
(E)-methyl 2-(4-(benzyloxy)benzamido)-3-(pyridin-3-yl)acrylate
CID 2132776

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-(trifluoromethyl)phenyl] 5-[(E)-2-(2,6-difluoro-4-propoxyphenyl)ethenyl]pyridine-2-carboxylate?
The IUPAC name of [3,5-difluoro-4-(trifluoromethyl)phenyl] 5-[(E)-2-(2,6-difluoro-4-propoxyphenyl)ethenyl]pyridine-2-carboxylate (CID 20717178) is [3,5-difluoro-4-(trifluoromethyl)phenyl] 5-[(E)-2-(2,6-difluoro-4-propoxyphenyl)ethenyl]pyridine-2-carboxylate.
What is the SMILES notation for [3,5-difluoro-4-(trifluoromethyl)phenyl] 5-[(E)-2-(2,6-difluoro-4-propoxyphenyl)ethenyl]pyridine-2-carboxylate?
The canonical SMILES for [3,5-difluoro-4-(trifluoromethyl)phenyl] 5-[(E)-2-(2,6-difluoro-4-propoxyphenyl)ethenyl]pyridine-2-carboxylate is CCCOc1cc(F)c(/C=C/c2ccc(C(=O)Oc3cc(F)c(C(F)(F)F)c(F)c3)nc2)c(F)c1.
What is the InChIKey of [3,5-difluoro-4-(trifluoromethyl)phenyl] 5-[(E)-2-(2,6-difluoro-4-propoxyphenyl)ethenyl]pyridine-2-carboxylate?
The InChIKey is GGMPOQFYKGIGTM-HWKANZROSA-N. The full InChI is InChI=1S/C24H16F7NO3/c1-2-7-34-14-8-17(25)16(18(26)9-14)5-3-13-4-6-21(32-12-13)23(33)35-15-10-19(27)22(20(28)11-15)24(29,30)31/h3-6,8-12H,2,7H2,1H3/b5-3+.
What are the key properties of [3,5-difluoro-4-(trifluoromethyl)phenyl] 5-[(E)-2-(2,6-difluoro-4-propoxyphenyl)ethenyl]pyridine-2-carboxylate?
[3,5-difluoro-4-(trifluoromethyl)phenyl] 5-[(E)-2-(2,6-difluoro-4-propoxyphenyl)ethenyl]pyridine-2-carboxylate has a molecular weight of 499.38 g/mol, XLogP of 6.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-difluoro-4-(trifluoromethyl)phenyl] 5-[(E)-2-(2,6-difluoro-4-propoxyphenyl)ethenyl]pyridine-2-carboxylate is sourced from PubChem (CID 20717178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).