[2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate

C26H20ClNO5 — CID 19662090

IUPAC[2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
SMILESCCOc1cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)cc(Cl)c1OC(=O)c1ccccc1
InChIInChI=1S/C26H20ClNO5/c1-3-31-22-15-17(13-20(27)23(22)32-25(29)19-7-5-4-6-8-19)14-21-26(30)33-24(28-21)18-11-9-16(2)10-12-18/h4-15H,3H2,1-2H3/b21-14-
InChIKeyLWHCRWMZYUGOTP-STZFKDTASA-N
MW461.90 g/mol
LogP5.61
Rot. Bonds6

About [2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate

[2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate (PubChem CID 19662090) has the molecular formula C26H20ClNO5 and a molecular weight of 461.90 g/mol. Its IUPAC name is [2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
PubChem CID19662090
Molecular FormulaC26H20ClNO5
Molecular Weight461.90 g/mol
Exact Mass461.10
IUPAC Name[2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
SMILESCCOc1cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)cc(Cl)c1OC(=O)c1ccccc1
InChIInChI=1S/C26H20ClNO5/c1-3-31-22-15-17(13-20(27)23(22)32-25(29)19-7-5-4-6-8-19)14-21-26(30)33-24(28-21)18-11-9-16(2)10-12-18/h4-15H,3H2,1-2H3/b21-14-
InChIKeyLWHCRWMZYUGOTP-STZFKDTASA-N
XLogP5.61
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.90
LogP ≤ 55.61
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-chloro-6-ethoxy-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19665621
[2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 19664470
[2-chloro-6-ethoxy-4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19663475
[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] benzoate
CID 19669483
[2-bromo-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
CID 19662184
[2-chloro-4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzoate
CID 19669947
[2-bromo-4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] 4-chlorobenzoate
CID 19663115
[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] butanoate
CID 19662780
[2-ethoxy-6-iodo-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19665102
[2-bromo-6-ethoxy-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19671927
(4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665328
(4Z)-4-[[3-chloro-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663811

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate?
The IUPAC name of [2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate (CID 19662090) is [2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate?
The canonical SMILES for [2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate is CCOc1cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)cc(Cl)c1OC(=O)c1ccccc1.
What is the InChIKey of [2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate?
The InChIKey is LWHCRWMZYUGOTP-STZFKDTASA-N. The full InChI is InChI=1S/C26H20ClNO5/c1-3-31-22-15-17(13-20(27)23(22)32-25(29)19-7-5-4-6-8-19)14-21-26(30)33-24(28-21)18-11-9-16(2)10-12-18/h4-15H,3H2,1-2H3/b21-14-.
What are the key properties of [2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate?
[2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate has a molecular weight of 461.90 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 19662090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).