ethyl (2E)-2-(4-chloro-1H-2,1-benzoxazol-3-ylidene)propanoate

C12H12ClNO3 — CID 16726375

IUPACethyl (2E)-2-(4-chloro-1H-2,1-benzoxazol-3-ylidene)propanoate
SMILESCCOC(=O)/C(C)=C1/ONc2cccc(Cl)c21
InChIInChI=1S/C12H12ClNO3/c1-3-16-12(15)7(2)11-10-8(13)5-4-6-9(10)14-17-11/h4-6,14H,3H2,1-2H3/b11-7+
InChIKeyJBMDFKRBGJDHFP-YRNVUSSQSA-N
MW253.68 g/mol
LogP2.99
Rot. Bonds2

About ethyl (2E)-2-(4-chloro-1H-2,1-benzoxazol-3-ylidene)propanoate

ethyl (2E)-2-(4-chloro-1H-2,1-benzoxazol-3-ylidene)propanoate (PubChem CID 16726375) has the molecular formula C12H12ClNO3 and a molecular weight of 253.68 g/mol. Its IUPAC name is ethyl (2E)-2-(4-chloro-1H-2,1-benzoxazol-3-ylidene)propanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(4-chloro-1H-2,1-benzoxazol-3-ylidene)propanoate
PubChem CID16726375
Molecular FormulaC12H12ClNO3
Molecular Weight253.68 g/mol
Exact Mass253.05
IUPAC Nameethyl (2E)-2-(4-chloro-1H-2,1-benzoxazol-3-ylidene)propanoate
SMILESCCOC(=O)/C(C)=C1/ONc2cccc(Cl)c21
InChIInChI=1S/C12H12ClNO3/c1-3-16-12(15)7(2)11-10-8(13)5-4-6-9(10)14-17-11/h4-6,14H,3H2,1-2H3/b11-7+
InChIKeyJBMDFKRBGJDHFP-YRNVUSSQSA-N
XLogP2.99
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.68
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2E)-2-(4-chloro-1H-2,1-benzoxazol-3-ylidene)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(4-chloro-3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate
CID 115072696
ethyl (Z)-3-(2-chlorophenyl)-2-fluoroprop-2-enoate
CID 101333146
ethyl (E)-2-(2-chlorophenyl)-3-(3,5-dimethyl-1H-pyrrol-2-yl)prop-2-enoate
CID 71817481
ethyl 3-(2,6-dichlorophenyl)-3-hydroxyprop-2-enoate
CID 169410059
ethyl (Z)-2-chloro-3-(2-chlorophenyl)prop-2-enoate
CID 13428145
diethyl 2-(2-bromo-3-chlorophenoxy)but-2-enedioate
CID 91547923
ethyl 2-(2-chlorophenyl)-2-[(dimethylamino)methylimino]acetate
CID 141269732
ethyl (E)-2-[(2-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135543149
ethyl (E)-4-(2-chlorophenyl)-2-oxobut-3-enoate
CID 53386631
ethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate
CID 154114585
ethyl 5-(2-chlorophenyl)-2,4-dioxopentanoate
CID 155753652
ethyl 1-[(2,6-dichlorophenyl)methyl]cyclopropane-1-carboxylate
CID 125471436

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(4-chloro-1H-2,1-benzoxazol-3-ylidene)propanoate?
The IUPAC name of ethyl (2E)-2-(4-chloro-1H-2,1-benzoxazol-3-ylidene)propanoate (CID 16726375) is ethyl (2E)-2-(4-chloro-1H-2,1-benzoxazol-3-ylidene)propanoate.
What is the SMILES notation for ethyl (2E)-2-(4-chloro-1H-2,1-benzoxazol-3-ylidene)propanoate?
The canonical SMILES for ethyl (2E)-2-(4-chloro-1H-2,1-benzoxazol-3-ylidene)propanoate is CCOC(=O)/C(C)=C1/ONc2cccc(Cl)c21.
What is the InChIKey of ethyl (2E)-2-(4-chloro-1H-2,1-benzoxazol-3-ylidene)propanoate?
The InChIKey is JBMDFKRBGJDHFP-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-3-16-12(15)7(2)11-10-8(13)5-4-6-9(10)14-17-11/h4-6,14H,3H2,1-2H3/b11-7+.
What are the key properties of ethyl (2E)-2-(4-chloro-1H-2,1-benzoxazol-3-ylidene)propanoate?
ethyl (2E)-2-(4-chloro-1H-2,1-benzoxazol-3-ylidene)propanoate has a molecular weight of 253.68 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(4-chloro-1H-2,1-benzoxazol-3-ylidene)propanoate is sourced from PubChem (CID 16726375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).