(5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate

C20H16BrNO4 — CID 7971522

IUPAC(5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(Br)cc1/C=C/C(=O)OCc1ncc(-c2ccccc2)o1
InChIInChI=1S/C20H16BrNO4/c1-24-17-9-8-16(21)11-15(17)7-10-20(23)25-13-19-22-12-18(26-19)14-5-3-2-4-6-14/h2-12H,13H2,1H3/b10-7+
InChIKeySWUXSLQEVVHBMU-JXMROGBWSA-N
MW414.26 g/mol
LogP4.87
Rot. Bonds6

About (5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate

(5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate (PubChem CID 7971522) has the molecular formula C20H16BrNO4 and a molecular weight of 414.26 g/mol. Its IUPAC name is (5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
PubChem CID7971522
Molecular FormulaC20H16BrNO4
Molecular Weight414.26 g/mol
Exact Mass413.03
IUPAC Name(5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(Br)cc1/C=C/C(=O)OCc1ncc(-c2ccccc2)o1
InChIInChI=1S/C20H16BrNO4/c1-24-17-9-8-16(21)11-15(17)7-10-20(23)25-13-19-22-12-18(26-19)14-5-3-2-4-6-14/h2-12H,13H2,1H3/b10-7+
InChIKeySWUXSLQEVVHBMU-JXMROGBWSA-N
XLogP4.87
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate?
The IUPAC name of (5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate (CID 7971522) is (5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate is COc1ccc(Br)cc1/C=C/C(=O)OCc1ncc(-c2ccccc2)o1.
What is the InChIKey of (5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate?
The InChIKey is SWUXSLQEVVHBMU-JXMROGBWSA-N. The full InChI is InChI=1S/C20H16BrNO4/c1-24-17-9-8-16(21)11-15(17)7-10-20(23)25-13-19-22-12-18(26-19)14-5-3-2-4-6-14/h2-12H,13H2,1H3/b10-7+.
What are the key properties of (5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate?
(5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate has a molecular weight of 414.26 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7971522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).