4-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorophenoxy]butanoic acid

C26H26ClFN2O5 — CID 58043615

IUPAC4-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorophenoxy]butanoic acid
SMILESCc1cc(Cl)ccc1C(C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(OCCCC(=O)O)c(F)c1
InChIInChI=1S/C26H26ClFN2O5/c1-16-12-19(27)7-8-20(16)21(14-23(29-34)18-6-10-25(31)30(2)15-18)17-5-9-24(22(28)13-17)35-11-3-4-26(32)33/h5-10,12-13,15,21,34H,3-4,11,14H2,1-2H3,(H,32,33)/b29-23+
InChIKeyMDIRHWLKRNZNJY-BYNJWEBRSA-N
MW500.95 g/mol
LogP5.13
Rot. Bonds10

About 4-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorophenoxy]butanoic acid

4-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorophenoxy]butanoic acid (PubChem CID 58043615) has the molecular formula C26H26ClFN2O5 and a molecular weight of 500.95 g/mol. Its IUPAC name is 4-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorophenoxy]butanoic acid
PubChem CID58043615
Molecular FormulaC26H26ClFN2O5
Molecular Weight500.95 g/mol
Exact Mass500.15
IUPAC Name4-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorophenoxy]butanoic acid
SMILESCc1cc(Cl)ccc1C(C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(OCCCC(=O)O)c(F)c1
InChIInChI=1S/C26H26ClFN2O5/c1-16-12-19(27)7-8-20(16)21(14-23(29-34)18-6-10-25(31)30(2)15-18)17-5-9-24(22(28)13-17)35-11-3-4-26(32)33/h5-10,12-13,15,21,34H,3-4,11,14H2,1-2H3,(H,32,33)/b29-23+
InChIKeyMDIRHWLKRNZNJY-BYNJWEBRSA-N
XLogP5.13
TPSA101.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.95
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorophenoxy]butanoic acid?
The IUPAC name of 4-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorophenoxy]butanoic acid (CID 58043615) is 4-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorophenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorophenoxy]butanoic acid?
The canonical SMILES for 4-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorophenoxy]butanoic acid is Cc1cc(Cl)ccc1C(C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(OCCCC(=O)O)c(F)c1.
What is the InChIKey of 4-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorophenoxy]butanoic acid?
The InChIKey is MDIRHWLKRNZNJY-BYNJWEBRSA-N. The full InChI is InChI=1S/C26H26ClFN2O5/c1-16-12-19(27)7-8-20(16)21(14-23(29-34)18-6-10-25(31)30(2)15-18)17-5-9-24(22(28)13-17)35-11-3-4-26(32)33/h5-10,12-13,15,21,34H,3-4,11,14H2,1-2H3,(H,32,33)/b29-23+.
What are the key properties of 4-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorophenoxy]butanoic acid?
4-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorophenoxy]butanoic acid has a molecular weight of 500.95 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorophenoxy]butanoic acid is sourced from PubChem (CID 58043615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).