2-[3-chloro-2-cyano-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-chlorophenyl)acetic acid

C21H14Cl2N2O4 — CID 23294780

IUPAC2-[3-chloro-2-cyano-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-chlorophenyl)acetic acid
SMILESN#Cc1c(Cl)cc(OCc2ccncc2)cc1OC(C(=O)O)c1ccccc1Cl
InChIInChI=1S/C21H14Cl2N2O4/c22-17-4-2-1-3-15(17)20(21(26)27)29-19-10-14(9-18(23)16(19)11-24)28-12-13-5-7-25-8-6-13/h1-10,20H,12H2,(H,26,27)
InChIKeyNOAPOJYYFBVWRC-UHFFFAOYSA-N
MW429.26 g/mol
LogP5.04
Rot. Bonds7

About 2-[3-chloro-2-cyano-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-chlorophenyl)acetic acid

2-[3-chloro-2-cyano-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-chlorophenyl)acetic acid (PubChem CID 23294780) has the molecular formula C21H14Cl2N2O4 and a molecular weight of 429.26 g/mol. Its IUPAC name is 2-[3-chloro-2-cyano-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-chlorophenyl)acetic acid.

Molecular Properties

Compound Name2-[3-chloro-2-cyano-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-chlorophenyl)acetic acid
PubChem CID23294780
Molecular FormulaC21H14Cl2N2O4
Molecular Weight429.26 g/mol
Exact Mass428.03
IUPAC Name2-[3-chloro-2-cyano-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-chlorophenyl)acetic acid
SMILESN#Cc1c(Cl)cc(OCc2ccncc2)cc1OC(C(=O)O)c1ccccc1Cl
InChIInChI=1S/C21H14Cl2N2O4/c22-17-4-2-1-3-15(17)20(21(26)27)29-19-10-14(9-18(23)16(19)11-24)28-12-13-5-7-25-8-6-13/h1-10,20H,12H2,(H,26,27)
InChIKeyNOAPOJYYFBVWRC-UHFFFAOYSA-N
XLogP5.04
TPSA92.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.26
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-chlorophenyl)-2-(2-cyano-3-fluoro-5-hydroxyphenoxy)acetic acid
CID 23217806
2-[2-cyano-5-(pyridin-3-ylmethoxy)phenoxy]-2-(2-methylphenyl)acetic acid
CID 10738157
2-[5-(1,3-benzodioxol-5-ylmethoxy)-2-chlorophenyl]-2-(2-cyanophenoxy)acetic acid
CID 54046255
2-[2-cyano-3-fluoro-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-methylphenyl)propanoic acid
CID 54465928
2-chloro-6-(2-pyridin-4-ylethoxy)benzonitrile
CID 114322554
(4-chloro-3-pyridinyl)-(4-phenylmethoxyphenyl)methanol
CID 139474166
4-[2-[3-phenylmethoxy-5-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine
CID 102595555
(2R)-2-(2-chlorophenyl)-2-methoxyacetic acid
CID 91331586
3-chloro-2-(pyridin-4-ylmethoxy)benzoic acid
CID 112612042
2-[5-(1,3-benzoxazol-6-ylmethoxy)-2-cyano-3-fluorophenoxy]-2-(2-methylphenyl)acetate
CID 23294849
2-(2-chlorophenyl)-3-phenoxypropanoic acid
CID 117244307
2-chloro-6-[(4-ethylphenyl)methoxy]benzonitrile
CID 114322559

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-cyano-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-chlorophenyl)acetic acid?
The IUPAC name of 2-[3-chloro-2-cyano-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-chlorophenyl)acetic acid (CID 23294780) is 2-[3-chloro-2-cyano-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-chlorophenyl)acetic acid.
What is the SMILES notation for 2-[3-chloro-2-cyano-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-chlorophenyl)acetic acid?
The canonical SMILES for 2-[3-chloro-2-cyano-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-chlorophenyl)acetic acid is N#Cc1c(Cl)cc(OCc2ccncc2)cc1OC(C(=O)O)c1ccccc1Cl.
What is the InChIKey of 2-[3-chloro-2-cyano-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-chlorophenyl)acetic acid?
The InChIKey is NOAPOJYYFBVWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2O4/c22-17-4-2-1-3-15(17)20(21(26)27)29-19-10-14(9-18(23)16(19)11-24)28-12-13-5-7-25-8-6-13/h1-10,20H,12H2,(H,26,27).
What are the key properties of 2-[3-chloro-2-cyano-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-chlorophenyl)acetic acid?
2-[3-chloro-2-cyano-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-chlorophenyl)acetic acid has a molecular weight of 429.26 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-cyano-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-chlorophenyl)acetic acid is sourced from PubChem (CID 23294780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).