methyl 2-[2-(3-aminobenzoyl)anilino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate

C35H33N3O5 — CID 70227470

IUPACmethyl 2-[2-(3-aminobenzoyl)anilino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)Nc1ccccc1C(=O)c1cccc(N)c1
InChIInChI=1S/C35H33N3O5/c1-23-30(38-34(43-23)25-9-4-3-5-10-25)19-20-42-28-17-15-24(16-18-28)21-32(35(40)41-2)37-31-14-7-6-13-29(31)33(39)26-11-8-12-27(36)22-26/h3-18,22,32,37H,19-21,36H2,1-2H3
InChIKeyIWUKUYQJJCQZLJ-UHFFFAOYSA-N
MW575.67 g/mol
LogP6.28
Rot. Bonds12

About methyl 2-[2-(3-aminobenzoyl)anilino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate

methyl 2-[2-(3-aminobenzoyl)anilino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate (PubChem CID 70227470) has the molecular formula C35H33N3O5 and a molecular weight of 575.67 g/mol. Its IUPAC name is methyl 2-[2-(3-aminobenzoyl)anilino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-(3-aminobenzoyl)anilino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
PubChem CID70227470
Molecular FormulaC35H33N3O5
Molecular Weight575.67 g/mol
Exact Mass575.24
IUPAC Namemethyl 2-[2-(3-aminobenzoyl)anilino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)Nc1ccccc1C(=O)c1cccc(N)c1
InChIInChI=1S/C35H33N3O5/c1-23-30(38-34(43-23)25-9-4-3-5-10-25)19-20-42-28-17-15-24(16-18-28)21-32(35(40)41-2)37-31-14-7-6-13-29(31)33(39)26-11-8-12-27(36)22-26/h3-18,22,32,37H,19-21,36H2,1-2H3
InChIKeyIWUKUYQJJCQZLJ-UHFFFAOYSA-N
XLogP6.28
TPSA116.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.67
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 70229751
2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid;ethane
CID 143761498
(2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[2-(pyridine-3-carbonyl)anilino]propanoic acid
CID 10554617
(2S)-2-(2-ethoxycarbonylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 10791917
N-[2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]-4-methoxybenzamide
CID 23655420
dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate
CID 6918417
methyl 2-methyl-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 59948196
methyl (2S)-2-amino-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 10714801
methyl 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70227408
ethyl (2S)-2-(ethylamino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate;hydrochloride
CID 139706678
ethane;[2-[3-hydroxy-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]but-3-enyl]phenyl]-phenylmethanone
CID 143433753
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-aminobenzoyl)anilino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate?
The IUPAC name of methyl 2-[2-(3-aminobenzoyl)anilino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate (CID 70227470) is methyl 2-[2-(3-aminobenzoyl)anilino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate.
What is the SMILES notation for methyl 2-[2-(3-aminobenzoyl)anilino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate?
The canonical SMILES for methyl 2-[2-(3-aminobenzoyl)anilino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate is COC(=O)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)Nc1ccccc1C(=O)c1cccc(N)c1.
What is the InChIKey of methyl 2-[2-(3-aminobenzoyl)anilino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate?
The InChIKey is IWUKUYQJJCQZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O5/c1-23-30(38-34(43-23)25-9-4-3-5-10-25)19-20-42-28-17-15-24(16-18-28)21-32(35(40)41-2)37-31-14-7-6-13-29(31)33(39)26-11-8-12-27(36)22-26/h3-18,22,32,37H,19-21,36H2,1-2H3.
What are the key properties of methyl 2-[2-(3-aminobenzoyl)anilino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate?
methyl 2-[2-(3-aminobenzoyl)anilino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate has a molecular weight of 575.67 g/mol, XLogP of 6.28, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-aminobenzoyl)anilino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate is sourced from PubChem (CID 70227470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).