2,2-dimethyl-3-[[5-[4-(naphthalene-2-carbonylamino)phenyl]-2-pyridinyl]oxy]propanoic acid

C27H24N2O4 — CID 56950373

IUPAC2,2-dimethyl-3-[[5-[4-(naphthalene-2-carbonylamino)phenyl]-2-pyridinyl]oxy]propanoic acid
SMILESCC(C)(COc1ccc(-c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)cn1)C(=O)O
InChIInChI=1S/C27H24N2O4/c1-27(2,26(31)32)17-33-24-14-11-22(16-28-24)19-9-12-23(13-10-19)29-25(30)21-8-7-18-5-3-4-6-20(18)15-21/h3-16H,17H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyVIUDPXQUWDGJQH-UHFFFAOYSA-N
MW440.50 g/mol
LogP5.64
Rot. Bonds7

About 2,2-dimethyl-3-[[5-[4-(naphthalene-2-carbonylamino)phenyl]-2-pyridinyl]oxy]propanoic acid

2,2-dimethyl-3-[[5-[4-(naphthalene-2-carbonylamino)phenyl]-2-pyridinyl]oxy]propanoic acid (PubChem CID 56950373) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[5-[4-(naphthalene-2-carbonylamino)phenyl]-2-pyridinyl]oxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[[5-[4-(naphthalene-2-carbonylamino)phenyl]-2-pyridinyl]oxy]propanoic acid
PubChem CID56950373
Molecular FormulaC27H24N2O4
Molecular Weight440.50 g/mol
Exact Mass440.17
IUPAC Name2,2-dimethyl-3-[[5-[4-(naphthalene-2-carbonylamino)phenyl]-2-pyridinyl]oxy]propanoic acid
SMILESCC(C)(COc1ccc(-c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)cn1)C(=O)O
InChIInChI=1S/C27H24N2O4/c1-27(2,26(31)32)17-33-24-14-11-22(16-28-24)19-9-12-23(13-10-19)29-25(30)21-8-7-18-5-3-4-6-20(18)15-21/h3-16H,17H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyVIUDPXQUWDGJQH-UHFFFAOYSA-N
XLogP5.64
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[5-[4-(naphthalene-2-carbonylamino)phenyl]-2-pyridinyl]oxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[[5-[4-(naphthalene-2-carbonylamino)phenyl]-2-pyridinyl]oxy]propanoic acid (CID 56950373) is 2,2-dimethyl-3-[[5-[4-(naphthalene-2-carbonylamino)phenyl]-2-pyridinyl]oxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[[5-[4-(naphthalene-2-carbonylamino)phenyl]-2-pyridinyl]oxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[[5-[4-(naphthalene-2-carbonylamino)phenyl]-2-pyridinyl]oxy]propanoic acid is CC(C)(COc1ccc(-c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)cn1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[[5-[4-(naphthalene-2-carbonylamino)phenyl]-2-pyridinyl]oxy]propanoic acid?
The InChIKey is VIUDPXQUWDGJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4/c1-27(2,26(31)32)17-33-24-14-11-22(16-28-24)19-9-12-23(13-10-19)29-25(30)21-8-7-18-5-3-4-6-20(18)15-21/h3-16H,17H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 2,2-dimethyl-3-[[5-[4-(naphthalene-2-carbonylamino)phenyl]-2-pyridinyl]oxy]propanoic acid?
2,2-dimethyl-3-[[5-[4-(naphthalene-2-carbonylamino)phenyl]-2-pyridinyl]oxy]propanoic acid has a molecular weight of 440.50 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[5-[4-(naphthalene-2-carbonylamino)phenyl]-2-pyridinyl]oxy]propanoic acid is sourced from PubChem (CID 56950373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).