ethyl (2E)-2-[3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-1,3,4-oxadiazol-2-ylidene]acetate

C19H14Cl2N2O4 — CID 45043433

IUPACethyl (2E)-2-[3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-1,3,4-oxadiazol-2-ylidene]acetate
SMILESCCOC(=O)/C=C1/OC(c2ccc(Cl)cc2)=NN1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H14Cl2N2O4/c1-2-26-17(24)11-16-23(19(25)13-5-9-15(21)10-6-13)22-18(27-16)12-3-7-14(20)8-4-12/h3-11H,2H2,1H3/b16-11+
InChIKeyYFRLESMYLBHDLV-LFIBNONCSA-N
MW405.24 g/mol
LogP4.23
Rot. Bonds4

About ethyl (2E)-2-[3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-1,3,4-oxadiazol-2-ylidene]acetate

ethyl (2E)-2-[3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-1,3,4-oxadiazol-2-ylidene]acetate (PubChem CID 45043433) has the molecular formula C19H14Cl2N2O4 and a molecular weight of 405.24 g/mol. Its IUPAC name is ethyl (2E)-2-[3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-1,3,4-oxadiazol-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-1,3,4-oxadiazol-2-ylidene]acetate
PubChem CID45043433
Molecular FormulaC19H14Cl2N2O4
Molecular Weight405.24 g/mol
Exact Mass404.03
IUPAC Nameethyl (2E)-2-[3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-1,3,4-oxadiazol-2-ylidene]acetate
SMILESCCOC(=O)/C=C1/OC(c2ccc(Cl)cc2)=NN1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H14Cl2N2O4/c1-2-26-17(24)11-16-23(19(25)13-5-9-15(21)10-6-13)22-18(27-16)12-3-7-14(20)8-4-12/h3-11H,2H2,1H3/b16-11+
InChIKeyYFRLESMYLBHDLV-LFIBNONCSA-N
XLogP4.23
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.24
LogP ≤ 54.23
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 ethyl (2E)-2-[3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-1,3,4-oxadiazol-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-1,3,4-oxadiazol-2-ylidene]acetate (CID 45043433) is ethyl (2E)-2-[3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-1,3,4-oxadiazol-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-1,3,4-oxadiazol-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-1,3,4-oxadiazol-2-ylidene]acetate is CCOC(=O)/C=C1/OC(c2ccc(Cl)cc2)=NN1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2E)-2-[3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-1,3,4-oxadiazol-2-ylidene]acetate?
The InChIKey is YFRLESMYLBHDLV-LFIBNONCSA-N. The full InChI is InChI=1S/C19H14Cl2N2O4/c1-2-26-17(24)11-16-23(19(25)13-5-9-15(21)10-6-13)22-18(27-16)12-3-7-14(20)8-4-12/h3-11H,2H2,1H3/b16-11+.
What are the key properties of ethyl (2E)-2-[3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-1,3,4-oxadiazol-2-ylidene]acetate?
ethyl (2E)-2-[3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-1,3,4-oxadiazol-2-ylidene]acetate has a molecular weight of 405.24 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-1,3,4-oxadiazol-2-ylidene]acetate is sourced from PubChem (CID 45043433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).