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

C22H21BrClNO4 — CID 88600430

IUPACmethyl 2-bromo-3-[4-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoate
SMILESCOC(=O)C(Br)Cc1ccc(OCCc2nc(-c3ccc(Cl)cc3)oc2C)cc1
InChIInChI=1S/C22H21BrClNO4/c1-14-20(25-21(29-14)16-5-7-17(24)8-6-16)11-12-28-18-9-3-15(4-10-18)13-19(23)22(26)27-2/h3-10,19H,11-13H2,1-2H3
InChIKeyAPTYSIJJEKFQKP-UHFFFAOYSA-N
MW478.77 g/mol
LogP5.40
Rot. Bonds8

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

methyl 2-bromo-3-[4-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoate (PubChem CID 88600430) has the molecular formula C22H21BrClNO4 and a molecular weight of 478.77 g/mol. Its IUPAC name is methyl 2-bromo-3-[4-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[4-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoate
PubChem CID88600430
Molecular FormulaC22H21BrClNO4
Molecular Weight478.77 g/mol
Exact Mass477.03
IUPAC Namemethyl 2-bromo-3-[4-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoate
SMILESCOC(=O)C(Br)Cc1ccc(OCCc2nc(-c3ccc(Cl)cc3)oc2C)cc1
InChIInChI=1S/C22H21BrClNO4/c1-14-20(25-21(29-14)16-5-7-17(24)8-6-16)11-12-28-18-9-3-15(4-10-18)13-19(23)22(26)27-2/h3-10,19H,11-13H2,1-2H3
InChIKeyAPTYSIJJEKFQKP-UHFFFAOYSA-N
XLogP5.40
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.77
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-bromo-3-[4-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoate with MolForge

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Related Compounds

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
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
methyl 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70227408
3-ethoxy-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-oxopropanoic acid
CID 10788402
ethyl (2S)-2-(ethylamino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate;hydrochloride
CID 139706678
dipropan-2-yl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate
CID 22013863
ethane;[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methanamine
CID 91034363
2-[(4-fluorophenyl)methylamino]-3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
CID 22337545
ethyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 74368608
ethyl 2-formamido-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 139706656

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[4-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoate?
The IUPAC name of methyl 2-bromo-3-[4-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoate (CID 88600430) is methyl 2-bromo-3-[4-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[4-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoate?
The canonical SMILES for methyl 2-bromo-3-[4-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoate is COC(=O)C(Br)Cc1ccc(OCCc2nc(-c3ccc(Cl)cc3)oc2C)cc1.
What is the InChIKey of methyl 2-bromo-3-[4-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoate?
The InChIKey is APTYSIJJEKFQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrClNO4/c1-14-20(25-21(29-14)16-5-7-17(24)8-6-16)11-12-28-18-9-3-15(4-10-18)13-19(23)22(26)27-2/h3-10,19H,11-13H2,1-2H3.
What are the key properties of methyl 2-bromo-3-[4-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoate?
methyl 2-bromo-3-[4-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoate has a molecular weight of 478.77 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[4-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoate is sourced from PubChem (CID 88600430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).