methyl 2-[1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enylamino]acetate

C25H28N2O4 — CID 22087867

IUPACmethyl 2-[1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enylamino]acetate
SMILESC=CCC(NCC(=O)OC)c1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1
InChIInChI=1S/C25H28N2O4/c1-4-8-23(26-17-24(28)29-3)19-11-13-21(14-12-19)30-16-15-22-18(2)31-25(27-22)20-9-6-5-7-10-20/h4-7,9-14,23,26H,1,8,15-17H2,2-3H3
InChIKeyRAXYBBWXEAWSRV-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.65
Rot. Bonds11

About methyl 2-[1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enylamino]acetate

methyl 2-[1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enylamino]acetate (PubChem CID 22087867) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is methyl 2-[1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enylamino]acetate
PubChem CID22087867
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Namemethyl 2-[1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enylamino]acetate
SMILESC=CCC(NCC(=O)OC)c1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1
InChIInChI=1S/C25H28N2O4/c1-4-8-23(26-17-24(28)29-3)19-11-13-21(14-12-19)30-16-15-22-18(2)31-25(27-22)20-9-6-5-7-10-20/h4-7,9-14,23,26H,1,8,15-17H2,2-3H3
InChIKeyRAXYBBWXEAWSRV-UHFFFAOYSA-N
XLogP4.65
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enylamino]acetate with MolForge

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Related Compounds

methyl 2-methyl-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 59948196
methyl 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoate
CID 54227540
N-[1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]propan-2-amine
CID 20723597
methyl (2S)-2-[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]naphthalen-2-yl]propanoate
CID 46837096
2,2,2-trifluoro-N-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enyl]-N-[(2S)-1-oxopent-4-en-2-yl]acetamide
CID 89226116
dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate
CID 6918417
methyl (2S)-2-amino-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 10714801
methane;2-[1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethylamino]acetic acid;2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylamino]acetic acid
CID 158043492
dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]propanedioate;dimethyl propanedioate;4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzaldehyde
CID 91136634
ethyl (2S)-2-(ethylamino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate;hydrochloride
CID 139706678
3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]methyl]-3-oxopropanoic acid
CID 10862268
4-[2-[4-(chloromethyl)phenoxy]ethyl]-5-methyl-2-phenyl-1,3-oxazole
CID 11809594

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enylamino]acetate?
The IUPAC name of methyl 2-[1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enylamino]acetate (CID 22087867) is methyl 2-[1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enylamino]acetate.
What is the SMILES notation for methyl 2-[1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enylamino]acetate?
The canonical SMILES for methyl 2-[1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enylamino]acetate is C=CCC(NCC(=O)OC)c1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1.
What is the InChIKey of methyl 2-[1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enylamino]acetate?
The InChIKey is RAXYBBWXEAWSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-4-8-23(26-17-24(28)29-3)19-11-13-21(14-12-19)30-16-15-22-18(2)31-25(27-22)20-9-6-5-7-10-20/h4-7,9-14,23,26H,1,8,15-17H2,2-3H3.
What are the key properties of methyl 2-[1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enylamino]acetate?
methyl 2-[1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enylamino]acetate has a molecular weight of 420.51 g/mol, XLogP of 4.65, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enylamino]acetate is sourced from PubChem (CID 22087867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).