(4Z)-4-[6-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]hexoxyimino]-4-phenylbutanoic acid

C27H32N2O4 — CID 44571519

IUPAC(4Z)-4-[6-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]hexoxyimino]-4-phenylbutanoic acid
SMILESCc1ccc(-c2nc(CCCCCCO/N=C(/CCC(=O)O)c3ccccc3)c(C)o2)cc1
InChIInChI=1S/C27H32N2O4/c1-20-13-15-23(16-14-20)27-28-24(21(2)33-27)12-8-3-4-9-19-32-29-25(17-18-26(30)31)22-10-6-5-7-11-22/h5-7,10-11,13-16H,3-4,8-9,12,17-19H2,1-2H3,(H,30,31)/b29-25-
InChIKeyHZYBYFSJVXEDOK-GNVQSUKOSA-N
MW448.56 g/mol
LogP6.35
Rot. Bonds13

About (4Z)-4-[6-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]hexoxyimino]-4-phenylbutanoic acid

(4Z)-4-[6-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]hexoxyimino]-4-phenylbutanoic acid (PubChem CID 44571519) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is (4Z)-4-[6-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]hexoxyimino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(4Z)-4-[6-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]hexoxyimino]-4-phenylbutanoic acid
PubChem CID44571519
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name(4Z)-4-[6-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]hexoxyimino]-4-phenylbutanoic acid
SMILESCc1ccc(-c2nc(CCCCCCO/N=C(/CCC(=O)O)c3ccccc3)c(C)o2)cc1
InChIInChI=1S/C27H32N2O4/c1-20-13-15-23(16-14-20)27-28-24(21(2)33-27)12-8-3-4-9-19-32-29-25(17-18-26(30)31)22-10-6-5-7-11-22/h5-7,10-11,13-16H,3-4,8-9,12,17-19H2,1-2H3,(H,30,31)/b29-25-
InChIKeyHZYBYFSJVXEDOK-GNVQSUKOSA-N
XLogP6.35
TPSA84.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (4Z)-4-[6-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]hexoxyimino]-4-phenylbutanoic acid?
The IUPAC name of (4Z)-4-[6-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]hexoxyimino]-4-phenylbutanoic acid (CID 44571519) is (4Z)-4-[6-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]hexoxyimino]-4-phenylbutanoic acid.
What is the SMILES notation for (4Z)-4-[6-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]hexoxyimino]-4-phenylbutanoic acid?
The canonical SMILES for (4Z)-4-[6-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]hexoxyimino]-4-phenylbutanoic acid is Cc1ccc(-c2nc(CCCCCCO/N=C(/CCC(=O)O)c3ccccc3)c(C)o2)cc1.
What is the InChIKey of (4Z)-4-[6-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]hexoxyimino]-4-phenylbutanoic acid?
The InChIKey is HZYBYFSJVXEDOK-GNVQSUKOSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-20-13-15-23(16-14-20)27-28-24(21(2)33-27)12-8-3-4-9-19-32-29-25(17-18-26(30)31)22-10-6-5-7-11-22/h5-7,10-11,13-16H,3-4,8-9,12,17-19H2,1-2H3,(H,30,31)/b29-25-.
What are the key properties of (4Z)-4-[6-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]hexoxyimino]-4-phenylbutanoic acid?
(4Z)-4-[6-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]hexoxyimino]-4-phenylbutanoic acid has a molecular weight of 448.56 g/mol, XLogP of 6.35, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[6-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]hexoxyimino]-4-phenylbutanoic acid is sourced from PubChem (CID 44571519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).