methyl 3-(ethoxyamino)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]but-2-enoate

C25H28N2O5 — CID 90967922

IUPACmethyl 3-(ethoxyamino)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]but-2-enoate
SMILESCCONC(C)=C(Cc1ccc(OCc2nc(-c3ccccc3)oc2C)cc1)C(=O)OC
InChIInChI=1S/C25H28N2O5/c1-5-31-27-17(2)22(25(28)29-4)15-19-11-13-21(14-12-19)30-16-23-18(3)32-24(26-23)20-9-7-6-8-10-20/h6-14,27H,5,15-16H2,1-4H3
InChIKeyJBKJTLDAPATXCE-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.76
Rot. Bonds10

About methyl 3-(ethoxyamino)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]but-2-enoate

methyl 3-(ethoxyamino)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]but-2-enoate (PubChem CID 90967922) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is methyl 3-(ethoxyamino)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]but-2-enoate.

Molecular Properties

Compound Namemethyl 3-(ethoxyamino)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]but-2-enoate
PubChem CID90967922
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Namemethyl 3-(ethoxyamino)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]but-2-enoate
SMILESCCONC(C)=C(Cc1ccc(OCc2nc(-c3ccccc3)oc2C)cc1)C(=O)OC
InChIInChI=1S/C25H28N2O5/c1-5-31-27-17(2)22(25(28)29-4)15-19-11-13-21(14-12-19)30-16-23-18(3)32-24(26-23)20-9-7-6-8-10-20/h6-14,27H,5,15-16H2,1-4H3
InChIKeyJBKJTLDAPATXCE-UHFFFAOYSA-N
XLogP4.76
TPSA82.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-(ethoxyamino)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]but-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-hydroxy-2-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]acetate
CID 15280381
(2E)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]propanoic acid
CID 10992528
(2Z)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-3-phenylpropanoic acid
CID 86589768
2-[3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetic acid
CID 68883980
4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]-4-phenylbut-3-enoic acid
CID 57276144
2-[[4-[2-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-3-(methoxyamino)but-2-enoic acid
CID 91370500
benzyl N-[(2S)-2-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl]carbamate
CID 68883788
ethyl (3E)-2,2-dimethyl-3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-3-phenylpropanoate
CID 86589823
ethyl 3-[5-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-2-pyridinyl]propanoate
CID 141039508
ethyl (2E,4E)-5-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]penta-2,4-dienoate
CID 86750133
2-[6-methyl-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-3-pyridinyl]acetic acid
CID 68884951
2-[[4-[(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-(propoxyamino)but-2-enoic acid
CID 90998790

Frequently Asked Questions

What is the IUPAC name of methyl 3-(ethoxyamino)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]but-2-enoate?
The IUPAC name of methyl 3-(ethoxyamino)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]but-2-enoate (CID 90967922) is methyl 3-(ethoxyamino)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]but-2-enoate.
What is the SMILES notation for methyl 3-(ethoxyamino)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]but-2-enoate?
The canonical SMILES for methyl 3-(ethoxyamino)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]but-2-enoate is CCONC(C)=C(Cc1ccc(OCc2nc(-c3ccccc3)oc2C)cc1)C(=O)OC.
What is the InChIKey of methyl 3-(ethoxyamino)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]but-2-enoate?
The InChIKey is JBKJTLDAPATXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-5-31-27-17(2)22(25(28)29-4)15-19-11-13-21(14-12-19)30-16-23-18(3)32-24(26-23)20-9-7-6-8-10-20/h6-14,27H,5,15-16H2,1-4H3.
What are the key properties of methyl 3-(ethoxyamino)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]but-2-enoate?
methyl 3-(ethoxyamino)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]but-2-enoate has a molecular weight of 436.51 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(ethoxyamino)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]but-2-enoate is sourced from PubChem (CID 90967922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).