(2-phenyl-1,3-oxazol-4-yl)methyl 2-bromo-5-methoxybenzoate

C18H14BrNO4 — CID 18085087

IUPAC(2-phenyl-1,3-oxazol-4-yl)methyl 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OCc2coc(-c3ccccc3)n2)c1
InChIInChI=1S/C18H14BrNO4/c1-22-14-7-8-16(19)15(9-14)18(21)24-11-13-10-23-17(20-13)12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyWLTDLQHTVWJZOK-UHFFFAOYSA-N
MW388.22 g/mol
LogP4.47
Rot. Bonds5

About (2-phenyl-1,3-oxazol-4-yl)methyl 2-bromo-5-methoxybenzoate

(2-phenyl-1,3-oxazol-4-yl)methyl 2-bromo-5-methoxybenzoate (PubChem CID 18085087) has the molecular formula C18H14BrNO4 and a molecular weight of 388.22 g/mol. Its IUPAC name is (2-phenyl-1,3-oxazol-4-yl)methyl 2-bromo-5-methoxybenzoate.

Molecular Properties

Compound Name(2-phenyl-1,3-oxazol-4-yl)methyl 2-bromo-5-methoxybenzoate
PubChem CID18085087
Molecular FormulaC18H14BrNO4
Molecular Weight388.22 g/mol
Exact Mass387.01
IUPAC Name(2-phenyl-1,3-oxazol-4-yl)methyl 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OCc2coc(-c3ccccc3)n2)c1
InChIInChI=1S/C18H14BrNO4/c1-22-14-7-8-16(19)15(9-14)18(21)24-11-13-10-23-17(20-13)12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyWLTDLQHTVWJZOK-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-methoxybenzoate
CID 8809016
(2-phenyl-1,3-oxazol-4-yl)methyl 2-methylfuran-3-carboxylate
CID 18197445
(2-phenyl-1,3-oxazol-4-yl)methyl 3-(4-methoxyphenyl)propanoate
CID 31718301
(2-phenyl-1,3-oxazol-4-yl)methyl 2-methylsulfanylbenzoate
CID 18085090
(2-phenyl-1,3-oxazol-4-yl)methyl 2-methylquinoline-4-carboxylate
CID 16508797
(2-phenyl-1,3-oxazol-4-yl)methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 32925580
(2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 18085109
[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 3,5-dimethoxybenzoate
CID 32685436
(2-phenyl-1,3-oxazol-4-yl)methyl 6-methoxypyridine-3-carboxylate
CID 18099446
(2-phenyl-1,3-oxazol-4-yl)methyl 3-methyl-1,2-oxazole-5-carboxylate
CID 18199699
(2-phenyl-1,3-oxazol-4-yl)methyl 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate
CID 42986911
[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 5-phenyl-1H-pyrazole-4-carboxylate
CID 55547095

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-oxazol-4-yl)methyl 2-bromo-5-methoxybenzoate?
The IUPAC name of (2-phenyl-1,3-oxazol-4-yl)methyl 2-bromo-5-methoxybenzoate (CID 18085087) is (2-phenyl-1,3-oxazol-4-yl)methyl 2-bromo-5-methoxybenzoate.
What is the SMILES notation for (2-phenyl-1,3-oxazol-4-yl)methyl 2-bromo-5-methoxybenzoate?
The canonical SMILES for (2-phenyl-1,3-oxazol-4-yl)methyl 2-bromo-5-methoxybenzoate is COc1ccc(Br)c(C(=O)OCc2coc(-c3ccccc3)n2)c1.
What is the InChIKey of (2-phenyl-1,3-oxazol-4-yl)methyl 2-bromo-5-methoxybenzoate?
The InChIKey is WLTDLQHTVWJZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO4/c1-22-14-7-8-16(19)15(9-14)18(21)24-11-13-10-23-17(20-13)12-5-3-2-4-6-12/h2-10H,11H2,1H3.
What are the key properties of (2-phenyl-1,3-oxazol-4-yl)methyl 2-bromo-5-methoxybenzoate?
(2-phenyl-1,3-oxazol-4-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 (2-phenyl-1,3-oxazol-4-yl)methyl 2-bromo-5-methoxybenzoate is sourced from PubChem (CID 18085087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).