2-[5-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-1,3,4-oxadiazol-2-yl]acetic acid

C26H24N4O4 — CID 123671528

IUPAC2-[5-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-1,3,4-oxadiazol-2-yl]acetic acid
SMILESCc1cc(C(CC(c2ccc(-c3nnc(CC(=O)O)o3)cc2)c2ccccc2C)N=O)ccn1
InChIInChI=1S/C26H24N4O4/c1-16-5-3-4-6-21(16)22(14-23(30-33)20-11-12-27-17(2)13-20)18-7-9-19(10-8-18)26-29-28-24(34-26)15-25(31)32/h3-13,22-23H,14-15H2,1-2H3,(H,31,32)
InChIKeyVVMNJYJLNKCUSQ-UHFFFAOYSA-N
MW456.50 g/mol
LogP5.41
Rot. Bonds9

About 2-[5-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-1,3,4-oxadiazol-2-yl]acetic acid

2-[5-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-1,3,4-oxadiazol-2-yl]acetic acid (PubChem CID 123671528) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is 2-[5-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-1,3,4-oxadiazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-1,3,4-oxadiazol-2-yl]acetic acid
PubChem CID123671528
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name2-[5-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-1,3,4-oxadiazol-2-yl]acetic acid
SMILESCc1cc(C(CC(c2ccc(-c3nnc(CC(=O)O)o3)cc2)c2ccccc2C)N=O)ccn1
InChIInChI=1S/C26H24N4O4/c1-16-5-3-4-6-21(16)22(14-23(30-33)20-11-12-27-17(2)13-20)18-7-9-19(10-8-18)26-29-28-24(34-26)15-25(31)32/h3-13,22-23H,14-15H2,1-2H3,(H,31,32)
InChIKeyVVMNJYJLNKCUSQ-UHFFFAOYSA-N
XLogP5.41
TPSA118.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-1,3,4-oxadiazol-2-yl]acetic acid?
The IUPAC name of 2-[5-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-1,3,4-oxadiazol-2-yl]acetic acid (CID 123671528) is 2-[5-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-1,3,4-oxadiazol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-1,3,4-oxadiazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-1,3,4-oxadiazol-2-yl]acetic acid is Cc1cc(C(CC(c2ccc(-c3nnc(CC(=O)O)o3)cc2)c2ccccc2C)N=O)ccn1.
What is the InChIKey of 2-[5-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-1,3,4-oxadiazol-2-yl]acetic acid?
The InChIKey is VVMNJYJLNKCUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-16-5-3-4-6-21(16)22(14-23(30-33)20-11-12-27-17(2)13-20)18-7-9-19(10-8-18)26-29-28-24(34-26)15-25(31)32/h3-13,22-23H,14-15H2,1-2H3,(H,31,32).
What are the key properties of 2-[5-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-1,3,4-oxadiazol-2-yl]acetic acid?
2-[5-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-1,3,4-oxadiazol-2-yl]acetic acid has a molecular weight of 456.50 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-1,3,4-oxadiazol-2-yl]acetic acid is sourced from PubChem (CID 123671528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).