4-[2-[3,5-dichloro-2-[(E)-2-[2-fluoro-3-(trifluoromethyl)phenyl]ethenyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid

C23H15Cl2F4NO3 — CID 59406036

IUPAC4-[2-[3,5-dichloro-2-[(E)-2-[2-fluoro-3-(trifluoromethyl)phenyl]ethenyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCn2c(/C=C/c3cccc(C(F)(F)F)c3F)c(Cl)cc(Cl)c2=O)cc1
InChIInChI=1S/C23H15Cl2F4NO3/c24-17-12-18(25)21(31)30(11-10-13-4-6-15(7-5-13)22(32)33)19(17)9-8-14-2-1-3-16(20(14)26)23(27,28)29/h1-9,12H,10-11H2,(H,32,33)/b9-8+
InChIKeyTXZZFVRHTMQEBY-CMDGGOBGSA-N
MW500.28 g/mol
LogP6.42
Rot. Bonds6

About 4-[2-[3,5-dichloro-2-[(E)-2-[2-fluoro-3-(trifluoromethyl)phenyl]ethenyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid

4-[2-[3,5-dichloro-2-[(E)-2-[2-fluoro-3-(trifluoromethyl)phenyl]ethenyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid (PubChem CID 59406036) has the molecular formula C23H15Cl2F4NO3 and a molecular weight of 500.28 g/mol. Its IUPAC name is 4-[2-[3,5-dichloro-2-[(E)-2-[2-fluoro-3-(trifluoromethyl)phenyl]ethenyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3,5-dichloro-2-[(E)-2-[2-fluoro-3-(trifluoromethyl)phenyl]ethenyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
PubChem CID59406036
Molecular FormulaC23H15Cl2F4NO3
Molecular Weight500.28 g/mol
Exact Mass499.04
IUPAC Name4-[2-[3,5-dichloro-2-[(E)-2-[2-fluoro-3-(trifluoromethyl)phenyl]ethenyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCn2c(/C=C/c3cccc(C(F)(F)F)c3F)c(Cl)cc(Cl)c2=O)cc1
InChIInChI=1S/C23H15Cl2F4NO3/c24-17-12-18(25)21(31)30(11-10-13-4-6-15(7-5-13)22(32)33)19(17)9-8-14-2-1-3-16(20(14)26)23(27,28)29/h1-9,12H,10-11H2,(H,32,33)/b9-8+
InChIKeyTXZZFVRHTMQEBY-CMDGGOBGSA-N
XLogP6.42
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.28
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-dichloro-2-[(E)-2-[2-fluoro-3-(trifluoromethyl)phenyl]ethenyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[3,5-dichloro-2-[(E)-2-[2-fluoro-3-(trifluoromethyl)phenyl]ethenyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid (CID 59406036) is 4-[2-[3,5-dichloro-2-[(E)-2-[2-fluoro-3-(trifluoromethyl)phenyl]ethenyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[3,5-dichloro-2-[(E)-2-[2-fluoro-3-(trifluoromethyl)phenyl]ethenyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[3,5-dichloro-2-[(E)-2-[2-fluoro-3-(trifluoromethyl)phenyl]ethenyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid is O=C(O)c1ccc(CCn2c(/C=C/c3cccc(C(F)(F)F)c3F)c(Cl)cc(Cl)c2=O)cc1.
What is the InChIKey of 4-[2-[3,5-dichloro-2-[(E)-2-[2-fluoro-3-(trifluoromethyl)phenyl]ethenyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?
The InChIKey is TXZZFVRHTMQEBY-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H15Cl2F4NO3/c24-17-12-18(25)21(31)30(11-10-13-4-6-15(7-5-13)22(32)33)19(17)9-8-14-2-1-3-16(20(14)26)23(27,28)29/h1-9,12H,10-11H2,(H,32,33)/b9-8+.
What are the key properties of 4-[2-[3,5-dichloro-2-[(E)-2-[2-fluoro-3-(trifluoromethyl)phenyl]ethenyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?
4-[2-[3,5-dichloro-2-[(E)-2-[2-fluoro-3-(trifluoromethyl)phenyl]ethenyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid has a molecular weight of 500.28 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,5-dichloro-2-[(E)-2-[2-fluoro-3-(trifluoromethyl)phenyl]ethenyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid is sourced from PubChem (CID 59406036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).