2-[4-methoxy-3-[2-[(2-oxo-1-pyridinyl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid

C22H18F3NO4 — CID 118715175

IUPAC2-[4-methoxy-3-[2-[(2-oxo-1-pyridinyl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1Cn1ccccc1=O
InChIInChI=1S/C22H18F3NO4/c1-30-19-8-5-14(11-21(28)29)10-18(19)17-7-6-16(22(23,24)25)12-15(17)13-26-9-3-2-4-20(26)27/h2-10,12H,11,13H2,1H3,(H,28,29)
InChIKeyBYJTZKQVSLPMJE-UHFFFAOYSA-N
MW417.38 g/mol
LogP4.22
Rot. Bonds6

About 2-[4-methoxy-3-[2-[(2-oxo-1-pyridinyl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid

2-[4-methoxy-3-[2-[(2-oxo-1-pyridinyl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid (PubChem CID 118715175) has the molecular formula C22H18F3NO4 and a molecular weight of 417.38 g/mol. Its IUPAC name is 2-[4-methoxy-3-[2-[(2-oxo-1-pyridinyl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-methoxy-3-[2-[(2-oxo-1-pyridinyl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
PubChem CID118715175
Molecular FormulaC22H18F3NO4
Molecular Weight417.38 g/mol
Exact Mass417.12
IUPAC Name2-[4-methoxy-3-[2-[(2-oxo-1-pyridinyl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1Cn1ccccc1=O
InChIInChI=1S/C22H18F3NO4/c1-30-19-8-5-14(11-21(28)29)10-18(19)17-7-6-16(22(23,24)25)12-15(17)13-26-9-3-2-4-20(26)27/h2-10,12H,11,13H2,1H3,(H,28,29)
InChIKeyBYJTZKQVSLPMJE-UHFFFAOYSA-N
XLogP4.22
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-[2-[(2-oxo-1-pyridinyl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-methoxy-3-[2-[(2-oxo-1-pyridinyl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid (CID 118715175) is 2-[4-methoxy-3-[2-[(2-oxo-1-pyridinyl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-methoxy-3-[2-[(2-oxo-1-pyridinyl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-methoxy-3-[2-[(2-oxo-1-pyridinyl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid is COc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1Cn1ccccc1=O.
What is the InChIKey of 2-[4-methoxy-3-[2-[(2-oxo-1-pyridinyl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The InChIKey is BYJTZKQVSLPMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO4/c1-30-19-8-5-14(11-21(28)29)10-18(19)17-7-6-16(22(23,24)25)12-15(17)13-26-9-3-2-4-20(26)27/h2-10,12H,11,13H2,1H3,(H,28,29).
What are the key properties of 2-[4-methoxy-3-[2-[(2-oxo-1-pyridinyl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
2-[4-methoxy-3-[2-[(2-oxo-1-pyridinyl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid has a molecular weight of 417.38 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-[2-[(2-oxo-1-pyridinyl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid is sourced from PubChem (CID 118715175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).