2-[2-methyl-4-[1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]-3-phenylaziridin-2-yl]phenoxy]butanoic acid

C31H32N2O5 — CID 91592959

IUPAC2-[2-methyl-4-[1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]-3-phenylaziridin-2-yl]phenoxy]butanoic acid
SMILESCCC(Oc1ccc(C2C(c3ccccc3)N2OCc2nc(-c3ccc(C)cc3)oc2C)cc1C)C(=O)O
InChIInChI=1S/C31H32N2O5/c1-5-26(31(34)35)38-27-16-15-24(17-20(27)3)29-28(22-9-7-6-8-10-22)33(29)36-18-25-21(4)37-30(32-25)23-13-11-19(2)12-14-23/h6-17,26,28-29H,5,18H2,1-4H3,(H,34,35)
InChIKeySNEQRGHOTLYJBS-UHFFFAOYSA-N
MW512.61 g/mol
LogP6.74
Rot. Bonds10

About 2-[2-methyl-4-[1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]-3-phenylaziridin-2-yl]phenoxy]butanoic acid

2-[2-methyl-4-[1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]-3-phenylaziridin-2-yl]phenoxy]butanoic acid (PubChem CID 91592959) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is 2-[2-methyl-4-[1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]-3-phenylaziridin-2-yl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]-3-phenylaziridin-2-yl]phenoxy]butanoic acid
PubChem CID91592959
Molecular FormulaC31H32N2O5
Molecular Weight512.61 g/mol
Exact Mass512.23
IUPAC Name2-[2-methyl-4-[1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]-3-phenylaziridin-2-yl]phenoxy]butanoic acid
SMILESCCC(Oc1ccc(C2C(c3ccccc3)N2OCc2nc(-c3ccc(C)cc3)oc2C)cc1C)C(=O)O
InChIInChI=1S/C31H32N2O5/c1-5-26(31(34)35)38-27-16-15-24(17-20(27)3)29-28(22-9-7-6-8-10-22)33(29)36-18-25-21(4)37-30(32-25)23-13-11-19(2)12-14-23/h6-17,26,28-29H,5,18H2,1-4H3,(H,34,35)
InChIKeySNEQRGHOTLYJBS-UHFFFAOYSA-N
XLogP6.74
TPSA84.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[2-methyl-4-[2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxyimino]-2-phenylethyl]phenoxy]butanoic acid
CID 87718556
ethane;(2R)-2-(2-methylphenoxy)butanoic acid
CID 143919968
sodium (2S)-2-[9-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]carbazol-4-yl]oxybutanoate
CID 59571724
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 16588525
(2S)-2-ethoxy-3-[3-methoxy-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 10273971
2-ethoxy-3-[2-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propanoic acid
CID 22273882
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-methylbenzoate
CID 16588766
4-methyl-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]benzamide
CID 20955421
2-[[4-methoxy-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-2-phenylacetic acid
CID 91372333
2-ethoxy-3-[(1R,3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexyl]oxypropanoic acid
CID 59659291
2-[5-methyl-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetic acid
CID 68883808
(2-chloro-5-methylphenyl) 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetate
CID 16621729

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]-3-phenylaziridin-2-yl]phenoxy]butanoic acid?
The IUPAC name of 2-[2-methyl-4-[1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]-3-phenylaziridin-2-yl]phenoxy]butanoic acid (CID 91592959) is 2-[2-methyl-4-[1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]-3-phenylaziridin-2-yl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[2-methyl-4-[1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]-3-phenylaziridin-2-yl]phenoxy]butanoic acid?
The canonical SMILES for 2-[2-methyl-4-[1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]-3-phenylaziridin-2-yl]phenoxy]butanoic acid is CCC(Oc1ccc(C2C(c3ccccc3)N2OCc2nc(-c3ccc(C)cc3)oc2C)cc1C)C(=O)O.
What is the InChIKey of 2-[2-methyl-4-[1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]-3-phenylaziridin-2-yl]phenoxy]butanoic acid?
The InChIKey is SNEQRGHOTLYJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O5/c1-5-26(31(34)35)38-27-16-15-24(17-20(27)3)29-28(22-9-7-6-8-10-22)33(29)36-18-25-21(4)37-30(32-25)23-13-11-19(2)12-14-23/h6-17,26,28-29H,5,18H2,1-4H3,(H,34,35).
What are the key properties of 2-[2-methyl-4-[1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]-3-phenylaziridin-2-yl]phenoxy]butanoic acid?
2-[2-methyl-4-[1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]-3-phenylaziridin-2-yl]phenoxy]butanoic acid has a molecular weight of 512.61 g/mol, XLogP of 6.74, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]-3-phenylaziridin-2-yl]phenoxy]butanoic acid is sourced from PubChem (CID 91592959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).