methyl 4-bromo-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-prop-2-enylbenzoate

C17H18BrNO4 — CID 100712300

IUPACmethyl 4-bromo-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-prop-2-enylbenzoate
SMILESC=CCc1c(C(=O)OC)ccc(Br)c1OCc1c(C)noc1C
InChIInChI=1S/C17H18BrNO4/c1-5-6-12-13(17(20)21-4)7-8-15(18)16(12)22-9-14-10(2)19-23-11(14)3/h5,7-8H,1,6,9H2,2-4H3
InChIKeyHZIQIDFUZDBIJJ-UHFFFAOYSA-N
MW380.24 g/mol
LogP4.15
Rot. Bonds6

About methyl 4-bromo-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-prop-2-enylbenzoate

methyl 4-bromo-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-prop-2-enylbenzoate (PubChem CID 100712300) has the molecular formula C17H18BrNO4 and a molecular weight of 380.24 g/mol. Its IUPAC name is methyl 4-bromo-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-prop-2-enylbenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-prop-2-enylbenzoate
PubChem CID100712300
Molecular FormulaC17H18BrNO4
Molecular Weight380.24 g/mol
Exact Mass379.04
IUPAC Namemethyl 4-bromo-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-prop-2-enylbenzoate
SMILESC=CCc1c(C(=O)OC)ccc(Br)c1OCc1c(C)noc1C
InChIInChI=1S/C17H18BrNO4/c1-5-6-12-13(17(20)21-4)7-8-15(18)16(12)22-9-14-10(2)19-23-11(14)3/h5,7-8H,1,6,9H2,2-4H3
InChIKeyHZIQIDFUZDBIJJ-UHFFFAOYSA-N
XLogP4.15
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-bromo-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-prop-2-enylbenzoate with MolForge

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Related Compounds

methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 117054172
3-bromo-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid
CID 61391170
methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-methoxybenzoate
CID 30234133
methyl 4-bromo-3-[2-(cyclopentylamino)-2-oxoethoxy]-2-prop-2-enylbenzoate
CID 100712342
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-prop-2-enylbenzamide
CID 7971440
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-prop-2-enylbenzamide
CID 30533521
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-N-prop-2-enylacetamide
CID 26641405
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3,5-dimethylbenzaldehyde
CID 28825712
methyl 5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]oxymethyl]-2-methylfuran-3-carboxylate
CID 7625888
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-hydroxybenzoic acid
CID 10264729
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3,5-dimethoxybenzaldehyde
CID 43516639
methyl 4-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]benzoate
CID 34754685

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-prop-2-enylbenzoate?
The IUPAC name of methyl 4-bromo-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-prop-2-enylbenzoate (CID 100712300) is methyl 4-bromo-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-prop-2-enylbenzoate.
What is the SMILES notation for methyl 4-bromo-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-prop-2-enylbenzoate?
The canonical SMILES for methyl 4-bromo-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-prop-2-enylbenzoate is C=CCc1c(C(=O)OC)ccc(Br)c1OCc1c(C)noc1C.
What is the InChIKey of methyl 4-bromo-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-prop-2-enylbenzoate?
The InChIKey is HZIQIDFUZDBIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4/c1-5-6-12-13(17(20)21-4)7-8-15(18)16(12)22-9-14-10(2)19-23-11(14)3/h5,7-8H,1,6,9H2,2-4H3.
What are the key properties of methyl 4-bromo-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-prop-2-enylbenzoate?
methyl 4-bromo-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-prop-2-enylbenzoate has a molecular weight of 380.24 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-prop-2-enylbenzoate is sourced from PubChem (CID 100712300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).