(3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate

C15H14ClNO3 — CID 2409896

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCc1noc(C)c1COC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C15H14ClNO3/c1-10-14(11(2)20-17-10)9-19-15(18)8-5-12-3-6-13(16)7-4-12/h3-8H,9H2,1-2H3/b8-5+
InChIKeyKMBSESXUBHGHQO-VMPITWQZSA-N
MW291.73 g/mol
LogP3.70
Rot. Bonds4

About (3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate

(3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 2409896) has the molecular formula C15H14ClNO3 and a molecular weight of 291.73 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID2409896
Molecular FormulaC15H14ClNO3
Molecular Weight291.73 g/mol
Exact Mass291.07
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCc1noc(C)c1COC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C15H14ClNO3/c1-10-14(11(2)20-17-10)9-19-15(18)8-5-12-3-6-13(16)7-4-12/h3-8H,9H2,1-2H3/b8-5+
InChIKeyKMBSESXUBHGHQO-VMPITWQZSA-N
XLogP3.70
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate (CID 2409896) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate is Cc1noc(C)c1COC(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is KMBSESXUBHGHQO-VMPITWQZSA-N. The full InChI is InChI=1S/C15H14ClNO3/c1-10-14(11(2)20-17-10)9-19-15(18)8-5-12-3-6-13(16)7-4-12/h3-8H,9H2,1-2H3/b8-5+.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 291.73 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 2409896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).