(4E)-4-[4-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]butoxyimino]-4-phenylbutanoic acid

C25H28N2O4 — CID 44571517

IUPAC(4E)-4-[4-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]butoxyimino]-4-phenylbutanoic acid
SMILESCc1ccc(-c2nc(CCCCO/N=C(\CCC(=O)O)c3ccccc3)c(C)o2)cc1
InChIInChI=1S/C25H28N2O4/c1-18-11-13-21(14-12-18)25-26-22(19(2)31-25)10-6-7-17-30-27-23(15-16-24(28)29)20-8-4-3-5-9-20/h3-5,8-9,11-14H,6-7,10,15-17H2,1-2H3,(H,28,29)/b27-23+
InChIKeyJPMQKHBVHHYHGO-SLEBQGDGSA-N
MW420.51 g/mol
LogP5.57
Rot. Bonds11

About (4E)-4-[4-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]butoxyimino]-4-phenylbutanoic acid

(4E)-4-[4-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]butoxyimino]-4-phenylbutanoic acid (PubChem CID 44571517) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is (4E)-4-[4-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]butoxyimino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(4E)-4-[4-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]butoxyimino]-4-phenylbutanoic acid
PubChem CID44571517
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name(4E)-4-[4-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]butoxyimino]-4-phenylbutanoic acid
SMILESCc1ccc(-c2nc(CCCCO/N=C(\CCC(=O)O)c3ccccc3)c(C)o2)cc1
InChIInChI=1S/C25H28N2O4/c1-18-11-13-21(14-12-18)25-26-22(19(2)31-25)10-6-7-17-30-27-23(15-16-24(28)29)20-8-4-3-5-9-20/h3-5,8-9,11-14H,6-7,10,15-17H2,1-2H3,(H,28,29)/b27-23+
InChIKeyJPMQKHBVHHYHGO-SLEBQGDGSA-N
XLogP5.57
TPSA84.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.57
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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Related Compounds

(7E)-7-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-7-phenylheptanoic acid
CID 11060312
8-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-8-phenyloctanoic acid
CID 54356396
(4Z)-4-phenyl-4-[4-[(E)-1-phenylethylideneamino]oxybutoxyimino]butanoic acid
CID 46229742
(6E)-6-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-6-phenylhexanoate
CID 22344559
3-[2-methyl-4-[3-[5-methyl-2-(4-pyridin-2-ylphenyl)-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid
CID 58626648
3-[2-methyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58979220
ethyl (8E)-8-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-8-phenyloctanoate
CID 11092886
3-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]propanoic acid
CID 82131267
N-(4-methylphenyl)-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanamide
CID 110649606
methyl (4Z)-4-[[3,5-dimethoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoate
CID 86589851
(6Z)-2,2-dimethyl-6-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-6-phenylhexanoic acid
CID 86589849
3-[2-methyl-4-[2-[5-methyl-2-[4-(5-methyl-2-pyridinyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
CID 58626627

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[4-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]butoxyimino]-4-phenylbutanoic acid?
The IUPAC name of (4E)-4-[4-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]butoxyimino]-4-phenylbutanoic acid (CID 44571517) is (4E)-4-[4-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]butoxyimino]-4-phenylbutanoic acid.
What is the SMILES notation for (4E)-4-[4-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]butoxyimino]-4-phenylbutanoic acid?
The canonical SMILES for (4E)-4-[4-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]butoxyimino]-4-phenylbutanoic acid is Cc1ccc(-c2nc(CCCCO/N=C(\CCC(=O)O)c3ccccc3)c(C)o2)cc1.
What is the InChIKey of (4E)-4-[4-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]butoxyimino]-4-phenylbutanoic acid?
The InChIKey is JPMQKHBVHHYHGO-SLEBQGDGSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-18-11-13-21(14-12-18)25-26-22(19(2)31-25)10-6-7-17-30-27-23(15-16-24(28)29)20-8-4-3-5-9-20/h3-5,8-9,11-14H,6-7,10,15-17H2,1-2H3,(H,28,29)/b27-23+.
What are the key properties of (4E)-4-[4-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]butoxyimino]-4-phenylbutanoic acid?
(4E)-4-[4-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]butoxyimino]-4-phenylbutanoic acid has a molecular weight of 420.51 g/mol, XLogP of 5.57, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[4-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]butoxyimino]-4-phenylbutanoic acid is sourced from PubChem (CID 44571517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).