(5-phenyl-1,2-oxazol-3-yl)methyl 2-bromo-5-methoxybenzoate

C18H14BrNO4 — CID 8809016

IUPAC(5-phenyl-1,2-oxazol-3-yl)methyl 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OCc2cc(-c3ccccc3)on2)c1
InChIInChI=1S/C18H14BrNO4/c1-22-14-7-8-16(19)15(10-14)18(21)23-11-13-9-17(24-20-13)12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyNTOWISLICCUOCO-UHFFFAOYSA-N
MW388.22 g/mol
LogP4.47
Rot. Bonds5

About (5-phenyl-1,2-oxazol-3-yl)methyl 2-bromo-5-methoxybenzoate

(5-phenyl-1,2-oxazol-3-yl)methyl 2-bromo-5-methoxybenzoate (PubChem CID 8809016) has the molecular formula C18H14BrNO4 and a molecular weight of 388.22 g/mol. Its IUPAC name is (5-phenyl-1,2-oxazol-3-yl)methyl 2-bromo-5-methoxybenzoate.

Molecular Properties

Compound Name(5-phenyl-1,2-oxazol-3-yl)methyl 2-bromo-5-methoxybenzoate
PubChem CID8809016
Molecular FormulaC18H14BrNO4
Molecular Weight388.22 g/mol
Exact Mass387.01
IUPAC Name(5-phenyl-1,2-oxazol-3-yl)methyl 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OCc2cc(-c3ccccc3)on2)c1
InChIInChI=1S/C18H14BrNO4/c1-22-14-7-8-16(19)15(10-14)18(21)23-11-13-9-17(24-20-13)12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyNTOWISLICCUOCO-UHFFFAOYSA-N
XLogP4.47
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-phenyl-1,2-oxazol-3-yl)methyl 2-bromo-5-fluorobenzoate
CID 8987480
(5-phenyl-1,2-oxazol-3-yl)methyl 3-methoxybenzoate
CID 9019208
2-O-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 16870041
[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl 2-chlorobenzoate
CID 16869944
(2-phenyl-1,3-oxazol-4-yl)methyl 2-bromo-5-methoxybenzoate
CID 18085087
[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl 2-methylbenzoate
CID 16869792
[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl 2-ethylsulfanylbenzoate
CID 16869906
[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3,4-dimethoxybenzoate
CID 16869806
(5-phenyl-1,2-oxazol-3-yl)methyl 2-(methanesulfonamido)benzoate
CID 24530422
(5-phenyl-1,2-oxazol-3-yl)methyl 2-amino-5-nitrobenzoate
CID 24527354
[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl 3-methoxybenzoate
CID 16869669
[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 2-chlorobenzoate
CID 16869440

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,2-oxazol-3-yl)methyl 2-bromo-5-methoxybenzoate?
The IUPAC name of (5-phenyl-1,2-oxazol-3-yl)methyl 2-bromo-5-methoxybenzoate (CID 8809016) is (5-phenyl-1,2-oxazol-3-yl)methyl 2-bromo-5-methoxybenzoate.
What is the SMILES notation for (5-phenyl-1,2-oxazol-3-yl)methyl 2-bromo-5-methoxybenzoate?
The canonical SMILES for (5-phenyl-1,2-oxazol-3-yl)methyl 2-bromo-5-methoxybenzoate is COc1ccc(Br)c(C(=O)OCc2cc(-c3ccccc3)on2)c1.
What is the InChIKey of (5-phenyl-1,2-oxazol-3-yl)methyl 2-bromo-5-methoxybenzoate?
The InChIKey is NTOWISLICCUOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO4/c1-22-14-7-8-16(19)15(10-14)18(21)23-11-13-9-17(24-20-13)12-5-3-2-4-6-12/h2-10H,11H2,1H3.
What are the key properties of (5-phenyl-1,2-oxazol-3-yl)methyl 2-bromo-5-methoxybenzoate?
(5-phenyl-1,2-oxazol-3-yl)methyl 2-bromo-5-methoxybenzoate has a molecular weight of 388.22 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,2-oxazol-3-yl)methyl 2-bromo-5-methoxybenzoate is sourced from PubChem (CID 8809016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).