(3E)-3-[(4-fluorophenyl)methoxyimino]-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid

C30H29FN2O5 — CID 25263408

IUPAC(3E)-3-[(4-fluorophenyl)methoxyimino]-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid
SMILESC/C(=N\OCc1ccc(F)cc1)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIInChI=1S/C30H29FN2O5/c1-20(33-37-19-23-8-12-25(31)13-9-23)27(30(34)35)18-22-10-14-26(15-11-22)36-17-16-28-21(2)38-29(32-28)24-6-4-3-5-7-24/h3-15,27H,16-19H2,1-2H3,(H,34,35)/b33-20+
InChIKeyXXZBELJQKKGJRL-FMFFXOCNSA-N
MW516.57 g/mol
LogP6.25
Rot. Bonds12

About (3E)-3-[(4-fluorophenyl)methoxyimino]-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid

(3E)-3-[(4-fluorophenyl)methoxyimino]-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid (PubChem CID 25263408) has the molecular formula C30H29FN2O5 and a molecular weight of 516.57 g/mol. Its IUPAC name is (3E)-3-[(4-fluorophenyl)methoxyimino]-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name(3E)-3-[(4-fluorophenyl)methoxyimino]-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid
PubChem CID25263408
Molecular FormulaC30H29FN2O5
Molecular Weight516.57 g/mol
Exact Mass516.21
IUPAC Name(3E)-3-[(4-fluorophenyl)methoxyimino]-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid
SMILESC/C(=N\OCc1ccc(F)cc1)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIInChI=1S/C30H29FN2O5/c1-20(33-37-19-23-8-12-25(31)13-9-23)27(30(34)35)18-22-10-14-26(15-11-22)36-17-16-28-21(2)38-29(32-28)24-6-4-3-5-7-24/h3-15,27H,16-19H2,1-2H3,(H,34,35)/b33-20+
InChIKeyXXZBELJQKKGJRL-FMFFXOCNSA-N
XLogP6.25
TPSA94.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.57
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 (3E)-3-[(4-fluorophenyl)methoxyimino]-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid?
The IUPAC name of (3E)-3-[(4-fluorophenyl)methoxyimino]-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid (CID 25263408) is (3E)-3-[(4-fluorophenyl)methoxyimino]-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid.
What is the SMILES notation for (3E)-3-[(4-fluorophenyl)methoxyimino]-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid?
The canonical SMILES for (3E)-3-[(4-fluorophenyl)methoxyimino]-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid is C/C(=N\OCc1ccc(F)cc1)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O.
What is the InChIKey of (3E)-3-[(4-fluorophenyl)methoxyimino]-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid?
The InChIKey is XXZBELJQKKGJRL-FMFFXOCNSA-N. The full InChI is InChI=1S/C30H29FN2O5/c1-20(33-37-19-23-8-12-25(31)13-9-23)27(30(34)35)18-22-10-14-26(15-11-22)36-17-16-28-21(2)38-29(32-28)24-6-4-3-5-7-24/h3-15,27H,16-19H2,1-2H3,(H,34,35)/b33-20+.
What are the key properties of (3E)-3-[(4-fluorophenyl)methoxyimino]-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid?
(3E)-3-[(4-fluorophenyl)methoxyimino]-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid has a molecular weight of 516.57 g/mol, XLogP of 6.25, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-fluorophenyl)methoxyimino]-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid is sourced from PubChem (CID 25263408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).