2-[[2-[6-(2-chloro-4-pentan-3-yloxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid

C25H25ClN2O5 — CID 20602020

IUPAC2-[[2-[6-(2-chloro-4-pentan-3-yloxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
SMILESCCC(CC)Oc1ccc(Oc2ccc(CC(=O)Nc3ccccc3C(=O)O)cn2)c(Cl)c1
InChIInChI=1S/C25H25ClN2O5/c1-3-17(4-2)32-18-10-11-22(20(26)14-18)33-24-12-9-16(15-27-24)13-23(29)28-21-8-6-5-7-19(21)25(30)31/h5-12,14-15,17H,3-4,13H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyGQLFDTVQZHPIDO-UHFFFAOYSA-N
MW468.94 g/mol
LogP5.97
Rot. Bonds10

About 2-[[2-[6-(2-chloro-4-pentan-3-yloxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid

2-[[2-[6-(2-chloro-4-pentan-3-yloxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid (PubChem CID 20602020) has the molecular formula C25H25ClN2O5 and a molecular weight of 468.94 g/mol. Its IUPAC name is 2-[[2-[6-(2-chloro-4-pentan-3-yloxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[6-(2-chloro-4-pentan-3-yloxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
PubChem CID20602020
Molecular FormulaC25H25ClN2O5
Molecular Weight468.94 g/mol
Exact Mass468.15
IUPAC Name2-[[2-[6-(2-chloro-4-pentan-3-yloxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
SMILESCCC(CC)Oc1ccc(Oc2ccc(CC(=O)Nc3ccccc3C(=O)O)cn2)c(Cl)c1
InChIInChI=1S/C25H25ClN2O5/c1-3-17(4-2)32-18-10-11-22(20(26)14-18)33-24-12-9-16(15-27-24)13-23(29)28-21-8-6-5-7-19(21)25(30)31/h5-12,14-15,17H,3-4,13H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyGQLFDTVQZHPIDO-UHFFFAOYSA-N
XLogP5.97
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.94
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[6-(2-chloro-4-pentan-3-yloxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[6-(4-pentan-3-yloxy-2-propan-2-ylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602070
methyl 2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoate
CID 20602820
tert-butyl 2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoate
CID 20602861
2-[[2-[6-(4-pentan-3-ylsulfonylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602078
2-[[2-[6-(4-phenylmethoxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 22484910
2-[[2-[6-(6-pent-2-enoylnaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoic acid
CID 91018342
2-[[2-[6-[6-[(4-chloro-3-nitrophenyl)methoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602421
2-[[2-[6-[4-[(4-cyanophenyl)methoxy]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 148775591
2-[[2-[6-(4-cyclopentyloxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602350
2-[[2-[6-(3-cyclohexyloxy-2-methylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602028
2-[[2-[6-[6-(5-methylhex-4-enoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602444
methyl 2-[[2-[6-[6-[(4-chlorophenyl)methoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoate
CID 20602830

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-(2-chloro-4-pentan-3-yloxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[6-(2-chloro-4-pentan-3-yloxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid (CID 20602020) is 2-[[2-[6-(2-chloro-4-pentan-3-yloxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[6-(2-chloro-4-pentan-3-yloxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[6-(2-chloro-4-pentan-3-yloxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid is CCC(CC)Oc1ccc(Oc2ccc(CC(=O)Nc3ccccc3C(=O)O)cn2)c(Cl)c1.
What is the InChIKey of 2-[[2-[6-(2-chloro-4-pentan-3-yloxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid?
The InChIKey is GQLFDTVQZHPIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O5/c1-3-17(4-2)32-18-10-11-22(20(26)14-18)33-24-12-9-16(15-27-24)13-23(29)28-21-8-6-5-7-19(21)25(30)31/h5-12,14-15,17H,3-4,13H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 2-[[2-[6-(2-chloro-4-pentan-3-yloxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid?
2-[[2-[6-(2-chloro-4-pentan-3-yloxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid has a molecular weight of 468.94 g/mol, XLogP of 5.97, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[6-(2-chloro-4-pentan-3-yloxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20602020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).