ethyl 4-[5-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]benzoate

C23H16ClNO5 — CID 2934836

IUPACethyl 4-[5-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C=C3N=C(c4ccccc4Cl)OC3=O)o2)cc1
InChIInChI=1S/C23H16ClNO5/c1-2-28-22(26)15-9-7-14(8-10-15)20-12-11-16(29-20)13-19-23(27)30-21(25-19)17-5-3-4-6-18(17)24/h3-13H,2H2,1H3
InChIKeyDJWLSDMYLSTQPP-UHFFFAOYSA-N
MW421.84 g/mol
LogP5.12
Rot. Bonds5

About ethyl 4-[5-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]benzoate

ethyl 4-[5-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 2934836) has the molecular formula C23H16ClNO5 and a molecular weight of 421.84 g/mol. Its IUPAC name is ethyl 4-[5-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]benzoate
PubChem CID2934836
Molecular FormulaC23H16ClNO5
Molecular Weight421.84 g/mol
Exact Mass421.07
IUPAC Nameethyl 4-[5-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C=C3N=C(c4ccccc4Cl)OC3=O)o2)cc1
InChIInChI=1S/C23H16ClNO5/c1-2-28-22(26)15-9-7-14(8-10-15)20-12-11-16(29-20)13-19-23(27)30-21(25-19)17-5-3-4-6-18(17)24/h3-13H,2H2,1H3
InChIKeyDJWLSDMYLSTQPP-UHFFFAOYSA-N
XLogP5.12
TPSA78.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.84
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[5-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]benzoate with MolForge

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Related Compounds

(4Z)-2-(2-chlorophenyl)-4-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 19664302
ethyl 4-[5-[[2-(2-chlorophenyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate
CID 3420592
(4E)-2-(2-chlorophenyl)-4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 6525805
4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
CID 3106319
(4Z)-4-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-methyl-1,3-oxazol-5-one
CID 5407065
(4E)-4-[(5-bromofuran-2-yl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 7038457
4-[[5-(4-methylphenyl)furan-2-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 876248
ethyl 4-[5-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate
CID 1353774
ethyl 4-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate
CID 1353772
4-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 1296712
ethyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 1344390
ethyl 4-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 6283210

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]benzoate (CID 2934836) is ethyl 4-[5-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(C=C3N=C(c4ccccc4Cl)OC3=O)o2)cc1.
What is the InChIKey of ethyl 4-[5-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]benzoate?
The InChIKey is DJWLSDMYLSTQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClNO5/c1-2-28-22(26)15-9-7-14(8-10-15)20-12-11-16(29-20)13-19-23(27)30-21(25-19)17-5-3-4-6-18(17)24/h3-13H,2H2,1H3.
What are the key properties of ethyl 4-[5-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]benzoate?
ethyl 4-[5-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 421.84 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 2934836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).