2-[[2-[6-[4-[(4-cyanophenyl)methoxy]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid

C28H21N3O5 — CID 148775591

IUPAC2-[[2-[6-[4-[(4-cyanophenyl)methoxy]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
SMILESN#Cc1ccc(COc2ccc(Oc3ccc(CC(=O)Nc4ccccc4C(=O)O)cn3)cc2)cc1
InChIInChI=1S/C28H21N3O5/c29-16-19-5-7-20(8-6-19)18-35-22-10-12-23(13-11-22)36-27-14-9-21(17-30-27)15-26(32)31-25-4-2-1-3-24(25)28(33)34/h1-14,17H,15,18H2,(H,31,32)(H,33,34)
InChIKeyOJHBNEJBWPSFQT-UHFFFAOYSA-N
MW479.49 g/mol
LogP5.20
Rot. Bonds9

About 2-[[2-[6-[4-[(4-cyanophenyl)methoxy]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid

2-[[2-[6-[4-[(4-cyanophenyl)methoxy]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid (PubChem CID 148775591) has the molecular formula C28H21N3O5 and a molecular weight of 479.49 g/mol. Its IUPAC name is 2-[[2-[6-[4-[(4-cyanophenyl)methoxy]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[6-[4-[(4-cyanophenyl)methoxy]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
PubChem CID148775591
Molecular FormulaC28H21N3O5
Molecular Weight479.49 g/mol
Exact Mass479.15
IUPAC Name2-[[2-[6-[4-[(4-cyanophenyl)methoxy]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
SMILESN#Cc1ccc(COc2ccc(Oc3ccc(CC(=O)Nc4ccccc4C(=O)O)cn3)cc2)cc1
InChIInChI=1S/C28H21N3O5/c29-16-19-5-7-20(8-6-19)18-35-22-10-12-23(13-11-22)36-27-14-9-21(17-30-27)15-26(32)31-25-4-2-1-3-24(25)28(33)34/h1-14,17H,15,18H2,(H,31,32)(H,33,34)
InChIKeyOJHBNEJBWPSFQT-UHFFFAOYSA-N
XLogP5.20
TPSA121.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.49
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[6-[4-[(4-cyanophenyl)methoxy]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid with MolForge

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Related Compounds

2-[[2-[6-(4-phenylmethoxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 22484910
2-[[2-[6-(4-cyclopentyloxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602350
2-[[2-[6-(4-pentan-3-ylsulfonylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602078
2-[[2-[6-[6-[(4-chloro-3-nitrophenyl)methoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602421
methyl 2-[[2-[6-[4-(2-phenylethoxy)phenoxy]-3-pyridinyl]acetyl]amino]benzoate
CID 20602818
methyl 5-chloro-2-[[2-[6-(4-phenylmethoxyphenoxy)-3-pyridinyl]acetyl]amino]benzoate
CID 20602808
2-[[2-[6-[4-(3-hydroxycyclohexyl)oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602156
2-[[2-[6-[4-[[1-(benzenesulfonamido)cyclopentyl]methoxy]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602060
2-[[2-[6-[4-[(2S)-2-(methoxycarbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 59111594
methyl 2-[[2-[6-[4-(2-bromoethoxy)phenoxy]-3-pyridinyl]acetyl]amino]benzoate
CID 20602799
2-[[2-[6-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 59111581
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-[4-[(4-cyanophenyl)methoxy]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[6-[4-[(4-cyanophenyl)methoxy]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid (CID 148775591) is 2-[[2-[6-[4-[(4-cyanophenyl)methoxy]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[6-[4-[(4-cyanophenyl)methoxy]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[6-[4-[(4-cyanophenyl)methoxy]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid is N#Cc1ccc(COc2ccc(Oc3ccc(CC(=O)Nc4ccccc4C(=O)O)cn3)cc2)cc1.
What is the InChIKey of 2-[[2-[6-[4-[(4-cyanophenyl)methoxy]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?
The InChIKey is OJHBNEJBWPSFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O5/c29-16-19-5-7-20(8-6-19)18-35-22-10-12-23(13-11-22)36-27-14-9-21(17-30-27)15-26(32)31-25-4-2-1-3-24(25)28(33)34/h1-14,17H,15,18H2,(H,31,32)(H,33,34).
What are the key properties of 2-[[2-[6-[4-[(4-cyanophenyl)methoxy]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?
2-[[2-[6-[4-[(4-cyanophenyl)methoxy]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid has a molecular weight of 479.49 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[6-[4-[(4-cyanophenyl)methoxy]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 148775591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).