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

C23H16ClNO6 — CID 19663475

IUPAC[2-chloro-6-ethoxy-4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
SMILESCCOc1cc(/C=C2\N=C(c3ccco3)OC2=O)cc(Cl)c1OC(=O)c1ccccc1
InChIInChI=1S/C23H16ClNO6/c1-2-28-19-13-14(12-17-23(27)31-21(25-17)18-9-6-10-29-18)11-16(24)20(19)30-22(26)15-7-4-3-5-8-15/h3-13H,2H2,1H3/b17-12-
InChIKeyNRTMEWAXPWHZTQ-ATVHPVEESA-N
MW437.84 g/mol
LogP4.90
Rot. Bonds6

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

[2-chloro-6-ethoxy-4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate (PubChem CID 19663475) has the molecular formula C23H16ClNO6 and a molecular weight of 437.84 g/mol. Its IUPAC name is [2-chloro-6-ethoxy-4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-chloro-6-ethoxy-4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
PubChem CID19663475
Molecular FormulaC23H16ClNO6
Molecular Weight437.84 g/mol
Exact Mass437.07
IUPAC Name[2-chloro-6-ethoxy-4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
SMILESCCOc1cc(/C=C2\N=C(c3ccco3)OC2=O)cc(Cl)c1OC(=O)c1ccccc1
InChIInChI=1S/C23H16ClNO6/c1-2-28-19-13-14(12-17-23(27)31-21(25-17)18-9-6-10-29-18)11-16(24)20(19)30-22(26)15-7-4-3-5-8-15/h3-13H,2H2,1H3/b17-12-
InChIKeyNRTMEWAXPWHZTQ-ATVHPVEESA-N
XLogP4.90
TPSA87.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.84
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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] benzoate
CID 19662090
[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] benzoate
CID 19669483
(4Z)-4-[[3-chloro-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663408
[2-ethoxy-4-[[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 4913334
[2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] furan-2-carboxylate
CID 2934332
methyl 2-[2-ethoxy-4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-iodophenoxy]acetate
CID 1017117
[4-[(E)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate
CID 1049080
(4Z)-4-[[3-chloro-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663811
(4Z)-4-[[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663251
(4Z)-4-[[3-bromo-4-[(2-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663383
4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 3735197

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-ethoxy-4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate?
The IUPAC name of [2-chloro-6-ethoxy-4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate (CID 19663475) is [2-chloro-6-ethoxy-4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [2-chloro-6-ethoxy-4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate?
The canonical SMILES for [2-chloro-6-ethoxy-4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate is CCOc1cc(/C=C2\N=C(c3ccco3)OC2=O)cc(Cl)c1OC(=O)c1ccccc1.
What is the InChIKey of [2-chloro-6-ethoxy-4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate?
The InChIKey is NRTMEWAXPWHZTQ-ATVHPVEESA-N. The full InChI is InChI=1S/C23H16ClNO6/c1-2-28-19-13-14(12-17-23(27)31-21(25-17)18-9-6-10-29-18)11-16(24)20(19)30-22(26)15-7-4-3-5-8-15/h3-13H,2H2,1H3/b17-12-.
What are the key properties of [2-chloro-6-ethoxy-4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate?
[2-chloro-6-ethoxy-4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate has a molecular weight of 437.84 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-ethoxy-4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 19663475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).