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

C28H26N2O4 — CID 56950511

IUPAC2,2-dimethyl-3-[[5-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]-2-pyridinyl]oxy]propanoic acid
SMILESCc1cc(NC(=O)c2ccc3ccccc3c2)ccc1-c1ccc(OCC(C)(C)C(=O)O)nc1
InChIInChI=1S/C28H26N2O4/c1-18-14-23(30-26(31)21-9-8-19-6-4-5-7-20(19)15-21)11-12-24(18)22-10-13-25(29-16-22)34-17-28(2,3)27(32)33/h4-16H,17H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyHOSPSDDNRFNNIV-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.95
Rot. Bonds7

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

2,2-dimethyl-3-[[5-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]-2-pyridinyl]oxy]propanoic acid (PubChem CID 56950511) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[5-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]-2-pyridinyl]oxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[[5-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]-2-pyridinyl]oxy]propanoic acid
PubChem CID56950511
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Name2,2-dimethyl-3-[[5-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]-2-pyridinyl]oxy]propanoic acid
SMILESCc1cc(NC(=O)c2ccc3ccccc3c2)ccc1-c1ccc(OCC(C)(C)C(=O)O)nc1
InChIInChI=1S/C28H26N2O4/c1-18-14-23(30-26(31)21-9-8-19-6-4-5-7-20(19)15-21)11-12-24(18)22-10-13-25(29-16-22)34-17-28(2,3)27(32)33/h4-16H,17H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyHOSPSDDNRFNNIV-UHFFFAOYSA-N
XLogP5.95
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.95
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-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]-2-pyridinyl]oxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[[5-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]-2-pyridinyl]oxy]propanoic acid (CID 56950511) is 2,2-dimethyl-3-[[5-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]-2-pyridinyl]oxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[[5-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]-2-pyridinyl]oxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[[5-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]-2-pyridinyl]oxy]propanoic acid is Cc1cc(NC(=O)c2ccc3ccccc3c2)ccc1-c1ccc(OCC(C)(C)C(=O)O)nc1.
What is the InChIKey of 2,2-dimethyl-3-[[5-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]-2-pyridinyl]oxy]propanoic acid?
The InChIKey is HOSPSDDNRFNNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-18-14-23(30-26(31)21-9-8-19-6-4-5-7-20(19)15-21)11-12-24(18)22-10-13-25(29-16-22)34-17-28(2,3)27(32)33/h4-16H,17H2,1-3H3,(H,30,31)(H,32,33).
What are the key properties of 2,2-dimethyl-3-[[5-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]-2-pyridinyl]oxy]propanoic acid?
2,2-dimethyl-3-[[5-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]-2-pyridinyl]oxy]propanoic acid has a molecular weight of 454.53 g/mol, XLogP of 5.95, 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-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]-2-pyridinyl]oxy]propanoic acid is sourced from PubChem (CID 56950511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).