[2-[[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate

C21H12ClNO5 — CID 2897192

IUPAC[2-[[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate
SMILESO=C1OC(c2ccc(Cl)cc2)=NC1=Cc1ccccc1OC(=O)c1ccco1
InChIInChI=1S/C21H12ClNO5/c22-15-9-7-13(8-10-15)19-23-16(20(24)28-19)12-14-4-1-2-5-17(14)27-21(25)18-6-3-11-26-18/h1-12H
InChIKeyCVEXXBZNLYZBKU-UHFFFAOYSA-N
MW393.78 g/mol
LogP4.50
Rot. Bonds4

About [2-[[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate

[2-[[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate (PubChem CID 2897192) has the molecular formula C21H12ClNO5 and a molecular weight of 393.78 g/mol. Its IUPAC name is [2-[[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-[[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate
PubChem CID2897192
Molecular FormulaC21H12ClNO5
Molecular Weight393.78 g/mol
Exact Mass393.04
IUPAC Name[2-[[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate
SMILESO=C1OC(c2ccc(Cl)cc2)=NC1=Cc1ccccc1OC(=O)c1ccco1
InChIInChI=1S/C21H12ClNO5/c22-15-9-7-13(8-10-15)19-23-16(20(24)28-19)12-14-4-1-2-5-17(14)27-21(25)18-6-3-11-26-18/h1-12H
InChIKeyCVEXXBZNLYZBKU-UHFFFAOYSA-N
XLogP4.50
TPSA78.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.78
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate
CID 126195545
[4-bromo-2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] furan-2-carboxylate
CID 2896757
[2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate
CID 3648862
[2-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126200286
[2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] furan-2-carboxylate
CID 2934332
[2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 3-methylbenzoate
CID 3565842
(4Z)-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674679
[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate
CID 26475098
[2-[[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 1336219
[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 126064308
[2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 3-phenylprop-2-enoate
CID 2896516
[2-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 1269239

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate?
The IUPAC name of [2-[[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate (CID 2897192) is [2-[[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [2-[[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [2-[[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate is O=C1OC(c2ccc(Cl)cc2)=NC1=Cc1ccccc1OC(=O)c1ccco1.
What is the InChIKey of [2-[[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate?
The InChIKey is CVEXXBZNLYZBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClNO5/c22-15-9-7-13(8-10-15)19-23-16(20(24)28-19)12-14-4-1-2-5-17(14)27-21(25)18-6-3-11-26-18/h1-12H.
What are the key properties of [2-[[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate?
[2-[[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate has a molecular weight of 393.78 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 2897192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).