2-[4-[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]triazol-1-yl]acetic acid

C26H25N5O3 — CID 173006360

IUPAC2-[4-[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]triazol-1-yl]acetic acid
SMILESCc1cc(C(C[C@H](c2ccc(-c3cn(CC(=O)O)nn3)cc2)c2ccccc2C)=NO)ccn1
InChIInChI=1S/C26H25N5O3/c1-17-5-3-4-6-22(17)23(14-24(29-34)21-11-12-27-18(2)13-21)19-7-9-20(10-8-19)25-15-31(30-28-25)16-26(32)33/h3-13,15,23,34H,14,16H2,1-2H3,(H,32,33)/t23-/m1/s1
InChIKeyKDTBPMDNENBWFP-HSZRJFAPSA-N
MW455.52 g/mol
LogP4.44
Rot. Bonds8

About 2-[4-[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]triazol-1-yl]acetic acid

2-[4-[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]triazol-1-yl]acetic acid (PubChem CID 173006360) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 2-[4-[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]triazol-1-yl]acetic acid
PubChem CID173006360
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name2-[4-[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]triazol-1-yl]acetic acid
SMILESCc1cc(C(C[C@H](c2ccc(-c3cn(CC(=O)O)nn3)cc2)c2ccccc2C)=NO)ccn1
InChIInChI=1S/C26H25N5O3/c1-17-5-3-4-6-22(17)23(14-24(29-34)21-11-12-27-18(2)13-21)19-7-9-20(10-8-19)25-15-31(30-28-25)16-26(32)33/h3-13,15,23,34H,14,16H2,1-2H3,(H,32,33)/t23-/m1/s1
InChIKeyKDTBPMDNENBWFP-HSZRJFAPSA-N
XLogP4.44
TPSA113.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]triazol-1-yl]acetic acid (CID 173006360) is 2-[4-[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]triazol-1-yl]acetic acid is Cc1cc(C(C[C@H](c2ccc(-c3cn(CC(=O)O)nn3)cc2)c2ccccc2C)=NO)ccn1.
What is the InChIKey of 2-[4-[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]triazol-1-yl]acetic acid?
The InChIKey is KDTBPMDNENBWFP-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-17-5-3-4-6-22(17)23(14-24(29-34)21-11-12-27-18(2)13-21)19-7-9-20(10-8-19)25-15-31(30-28-25)16-26(32)33/h3-13,15,23,34H,14,16H2,1-2H3,(H,32,33)/t23-/m1/s1.
What are the key properties of 2-[4-[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]triazol-1-yl]acetic acid?
2-[4-[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]triazol-1-yl]acetic acid has a molecular weight of 455.52 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 173006360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).