benzyl (E)-3-(2-chloro-1,3-oxazol-4-yl)prop-2-enoate;ethane

C15H16ClNO3 — CID 171550629

IUPACbenzyl (E)-3-(2-chloro-1,3-oxazol-4-yl)prop-2-enoate;ethane
SMILESCC.O=C(/C=C/c1coc(Cl)n1)OCc1ccccc1
InChIInChI=1S/C13H10ClNO3.C2H6/c14-13-15-11(9-18-13)6-7-12(16)17-8-10-4-2-1-3-5-10;1-2/h1-7,9H,8H2;1-2H3/b7-6+;
InChIKeyJRPGQGHXFNNEDZ-UHDJGPCESA-N
MW293.75 g/mol
LogP4.11
Rot. Bonds4

About benzyl (E)-3-(2-chloro-1,3-oxazol-4-yl)prop-2-enoate;ethane

benzyl (E)-3-(2-chloro-1,3-oxazol-4-yl)prop-2-enoate;ethane (PubChem CID 171550629) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is benzyl (E)-3-(2-chloro-1,3-oxazol-4-yl)prop-2-enoate;ethane.

Molecular Properties

Compound Namebenzyl (E)-3-(2-chloro-1,3-oxazol-4-yl)prop-2-enoate;ethane
PubChem CID171550629
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Namebenzyl (E)-3-(2-chloro-1,3-oxazol-4-yl)prop-2-enoate;ethane
SMILESCC.O=C(/C=C/c1coc(Cl)n1)OCc1ccccc1
InChIInChI=1S/C13H10ClNO3.C2H6/c14-13-15-11(9-18-13)6-7-12(16)17-8-10-4-2-1-3-5-10;1-2/h1-7,9H,8H2;1-2H3/b7-6+;
InChIKeyJRPGQGHXFNNEDZ-UHDJGPCESA-N
XLogP4.11
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 54.11
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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Related Compounds

benzyl (E)-but-2-enoate
CID 5356259
benzyl (E)-3-(2-methylphenyl)prop-2-enoate
CID 16742105
benzyl 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 5044807
benzyl 3-(1-phenylpyrazol-3-yl)prop-2-enoate
CID 123661996
benzyl (E)-3-aminoprop-2-enoate
CID 12649137
benzyl hex-2-enoate
CID 3828590
acetonitrile;benzyl 3-phenylprop-2-enoate
CID 174428779
benzyl 3-(1,3-thiazol-2-yl)prop-2-enoate
CID 131749659
benzyl (E)-3-cyanoprop-2-enoate
CID 15285348
benzyl (E)-3-methoxyprop-2-enoate
CID 23124979
benzyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7913939
4-oxo-4-phenylmethoxybut-2-enoate
CID 53421494

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-3-(2-chloro-1,3-oxazol-4-yl)prop-2-enoate;ethane?
The IUPAC name of benzyl (E)-3-(2-chloro-1,3-oxazol-4-yl)prop-2-enoate;ethane (CID 171550629) is benzyl (E)-3-(2-chloro-1,3-oxazol-4-yl)prop-2-enoate;ethane.
What is the SMILES notation for benzyl (E)-3-(2-chloro-1,3-oxazol-4-yl)prop-2-enoate;ethane?
The canonical SMILES for benzyl (E)-3-(2-chloro-1,3-oxazol-4-yl)prop-2-enoate;ethane is CC.O=C(/C=C/c1coc(Cl)n1)OCc1ccccc1.
What is the InChIKey of benzyl (E)-3-(2-chloro-1,3-oxazol-4-yl)prop-2-enoate;ethane?
The InChIKey is JRPGQGHXFNNEDZ-UHDJGPCESA-N. The full InChI is InChI=1S/C13H10ClNO3.C2H6/c14-13-15-11(9-18-13)6-7-12(16)17-8-10-4-2-1-3-5-10;1-2/h1-7,9H,8H2;1-2H3/b7-6+;.
What are the key properties of benzyl (E)-3-(2-chloro-1,3-oxazol-4-yl)prop-2-enoate;ethane?
benzyl (E)-3-(2-chloro-1,3-oxazol-4-yl)prop-2-enoate;ethane has a molecular weight of 293.75 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-3-(2-chloro-1,3-oxazol-4-yl)prop-2-enoate;ethane is sourced from PubChem (CID 171550629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).