2-[[2-[6-(4-phenylmethoxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid

C27H22N2O5 — CID 22484910

IUPAC2-[[2-[6-(4-phenylmethoxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
SMILESO=C(Cc1ccc(Oc2ccc(OCc3ccccc3)cc2)nc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C27H22N2O5/c30-25(29-24-9-5-4-8-23(24)27(31)32)16-20-10-15-26(28-17-20)34-22-13-11-21(12-14-22)33-18-19-6-2-1-3-7-19/h1-15,17H,16,18H2,(H,29,30)(H,31,32)
InChIKeyFFDOIWMOXVCIPN-UHFFFAOYSA-N
MW454.48 g/mol
LogP5.33
Rot. Bonds9

About 2-[[2-[6-(4-phenylmethoxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid

2-[[2-[6-(4-phenylmethoxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid (PubChem CID 22484910) has the molecular formula C27H22N2O5 and a molecular weight of 454.48 g/mol. Its IUPAC name is 2-[[2-[6-(4-phenylmethoxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[6-(4-phenylmethoxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
PubChem CID22484910
Molecular FormulaC27H22N2O5
Molecular Weight454.48 g/mol
Exact Mass454.15
IUPAC Name2-[[2-[6-(4-phenylmethoxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
SMILESO=C(Cc1ccc(Oc2ccc(OCc3ccccc3)cc2)nc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C27H22N2O5/c30-25(29-24-9-5-4-8-23(24)27(31)32)16-20-10-15-26(28-17-20)34-22-13-11-21(12-14-22)33-18-19-6-2-1-3-7-19/h1-15,17H,16,18H2,(H,29,30)(H,31,32)
InChIKeyFFDOIWMOXVCIPN-UHFFFAOYSA-N
XLogP5.33
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
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-pentan-3-ylsulfonylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602078
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
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-phenylmethoxythiophen-2-yl)-3-pyridinyl]acetyl]amino]benzoic acid
CID 174436321

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-(4-phenylmethoxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[6-(4-phenylmethoxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid (CID 22484910) is 2-[[2-[6-(4-phenylmethoxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[6-(4-phenylmethoxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[6-(4-phenylmethoxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid is O=C(Cc1ccc(Oc2ccc(OCc3ccccc3)cc2)nc1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-[6-(4-phenylmethoxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid?
The InChIKey is FFDOIWMOXVCIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O5/c30-25(29-24-9-5-4-8-23(24)27(31)32)16-20-10-15-26(28-17-20)34-22-13-11-21(12-14-22)33-18-19-6-2-1-3-7-19/h1-15,17H,16,18H2,(H,29,30)(H,31,32).
What are the key properties of 2-[[2-[6-(4-phenylmethoxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid?
2-[[2-[6-(4-phenylmethoxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid has a molecular weight of 454.48 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[6-(4-phenylmethoxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 22484910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).