2-[4-[[2-[(2-methylpropan-2-yl)oxy]-6-phenyl-3-pyridinyl]methylamino]phenoxy]propanoic acid

C25H28N2O4 — CID 44548883

IUPAC2-[4-[[2-[(2-methylpropan-2-yl)oxy]-6-phenyl-3-pyridinyl]methylamino]phenoxy]propanoic acid
SMILESCC(Oc1ccc(NCc2ccc(-c3ccccc3)nc2OC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C25H28N2O4/c1-17(24(28)29)30-21-13-11-20(12-14-21)26-16-19-10-15-22(18-8-6-5-7-9-18)27-23(19)31-25(2,3)4/h5-15,17,26H,16H2,1-4H3,(H,28,29)
InChIKeyJVYPLXYSPOANSI-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.39
Rot. Bonds8

About 2-[4-[[2-[(2-methylpropan-2-yl)oxy]-6-phenyl-3-pyridinyl]methylamino]phenoxy]propanoic acid

2-[4-[[2-[(2-methylpropan-2-yl)oxy]-6-phenyl-3-pyridinyl]methylamino]phenoxy]propanoic acid (PubChem CID 44548883) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-[4-[[2-[(2-methylpropan-2-yl)oxy]-6-phenyl-3-pyridinyl]methylamino]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[[2-[(2-methylpropan-2-yl)oxy]-6-phenyl-3-pyridinyl]methylamino]phenoxy]propanoic acid
PubChem CID44548883
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name2-[4-[[2-[(2-methylpropan-2-yl)oxy]-6-phenyl-3-pyridinyl]methylamino]phenoxy]propanoic acid
SMILESCC(Oc1ccc(NCc2ccc(-c3ccccc3)nc2OC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C25H28N2O4/c1-17(24(28)29)30-21-13-11-20(12-14-21)26-16-19-10-15-22(18-8-6-5-7-9-18)27-23(19)31-25(2,3)4/h5-15,17,26H,16H2,1-4H3,(H,28,29)
InChIKeyJVYPLXYSPOANSI-UHFFFAOYSA-N
XLogP5.39
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[3-(trifluoromethoxy)phenyl]methylamino]phenoxy]propanoic acid
CID 142113374
2-(4-anilinophenoxy)propanoic acid
CID 43519559
2-[4-(3-aminopropylamino)phenoxy]propanoic acid
CID 117097707
2-phenoxypropanoic acid;hydrofluoride
CID 161153787
N-benzyl-4-propan-2-yloxyaniline
CID 28969524
sodium;hydride;2-phenoxypropanoic acid
CID 174562261
potassium;hydride;2-phenoxypropanoic acid
CID 174805355
(2R)-2-[4-(carboxymethoxy)phenoxy]propanoic acid
CID 139082726
2-[4-[2-[4-(1-carboxyethoxy)phenyl]propan-2-yl]phenoxy]propanoic acid
CID 110193293
2-(4-methoxyphenoxy)-N-[(6-phenylpyrimidin-4-yl)methyl]propanamide
CID 122261886
(2R)-2-(4-phenylmethoxyphenoxy)propanoic acid
CID 1490297
(2S)-2-(4-phenylmethoxyphenoxy)propanoic acid
CID 1490295

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[(2-methylpropan-2-yl)oxy]-6-phenyl-3-pyridinyl]methylamino]phenoxy]propanoic acid?
The IUPAC name of 2-[4-[[2-[(2-methylpropan-2-yl)oxy]-6-phenyl-3-pyridinyl]methylamino]phenoxy]propanoic acid (CID 44548883) is 2-[4-[[2-[(2-methylpropan-2-yl)oxy]-6-phenyl-3-pyridinyl]methylamino]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[[2-[(2-methylpropan-2-yl)oxy]-6-phenyl-3-pyridinyl]methylamino]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-[[2-[(2-methylpropan-2-yl)oxy]-6-phenyl-3-pyridinyl]methylamino]phenoxy]propanoic acid is CC(Oc1ccc(NCc2ccc(-c3ccccc3)nc2OC(C)(C)C)cc1)C(=O)O.
What is the InChIKey of 2-[4-[[2-[(2-methylpropan-2-yl)oxy]-6-phenyl-3-pyridinyl]methylamino]phenoxy]propanoic acid?
The InChIKey is JVYPLXYSPOANSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-17(24(28)29)30-21-13-11-20(12-14-21)26-16-19-10-15-22(18-8-6-5-7-9-18)27-23(19)31-25(2,3)4/h5-15,17,26H,16H2,1-4H3,(H,28,29).
What are the key properties of 2-[4-[[2-[(2-methylpropan-2-yl)oxy]-6-phenyl-3-pyridinyl]methylamino]phenoxy]propanoic acid?
2-[4-[[2-[(2-methylpropan-2-yl)oxy]-6-phenyl-3-pyridinyl]methylamino]phenoxy]propanoic acid has a molecular weight of 420.51 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[(2-methylpropan-2-yl)oxy]-6-phenyl-3-pyridinyl]methylamino]phenoxy]propanoic acid is sourced from PubChem (CID 44548883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).