[2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] furan-2-carboxylate

C22H14ClNO6 — CID 2934332

IUPAC[2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] furan-2-carboxylate
SMILESCOc1cc(C=C2N=C(c3ccccc3)OC2=O)cc(Cl)c1OC(=O)c1ccco1
InChIInChI=1S/C22H14ClNO6/c1-27-18-12-13(10-15(23)19(18)29-22(26)17-8-5-9-28-17)11-16-21(25)30-20(24-16)14-6-3-2-4-7-14/h2-12H,1H3
InChIKeyOLBBJXPRIKWGNH-UHFFFAOYSA-N
MW423.81 g/mol
LogP4.51
Rot. Bonds5

About [2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] furan-2-carboxylate

[2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] furan-2-carboxylate (PubChem CID 2934332) has the molecular formula C22H14ClNO6 and a molecular weight of 423.81 g/mol. Its IUPAC name is [2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] furan-2-carboxylate
PubChem CID2934332
Molecular FormulaC22H14ClNO6
Molecular Weight423.81 g/mol
Exact Mass423.05
IUPAC Name[2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] furan-2-carboxylate
SMILESCOc1cc(C=C2N=C(c3ccccc3)OC2=O)cc(Cl)c1OC(=O)c1ccco1
InChIInChI=1S/C22H14ClNO6/c1-27-18-12-13(10-15(23)19(18)29-22(26)17-8-5-9-28-17)11-16-21(25)30-20(24-16)14-6-3-2-4-7-14/h2-12H,1H3
InChIKeyOLBBJXPRIKWGNH-UHFFFAOYSA-N
XLogP4.51
TPSA87.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.81
LogP ≤ 54.51
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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Launch Full Analysis

Related Compounds

(4Z)-4-[[3-chloro-5-methoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665663
(2-chloro-4-formyl-6-methoxyphenyl) furan-2-carboxylate
CID 974648
ethyl 2-[2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate
CID 71832592
[2-chloro-4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzoate
CID 19669947
[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate
CID 26475098
(4Z)-4-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663663
[2-chloro-6-ethoxy-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19665621
[2-chloro-6-methoxy-4-[[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 78414618
[2-chloro-6-ethoxy-4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19663475
[2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19662090
[4-[(E)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] acetate
CID 1049619
[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 126064308

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] furan-2-carboxylate?
The IUPAC name of [2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] furan-2-carboxylate (CID 2934332) is [2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] furan-2-carboxylate is COc1cc(C=C2N=C(c3ccccc3)OC2=O)cc(Cl)c1OC(=O)c1ccco1.
What is the InChIKey of [2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] furan-2-carboxylate?
The InChIKey is OLBBJXPRIKWGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClNO6/c1-27-18-12-13(10-15(23)19(18)29-22(26)17-8-5-9-28-17)11-16-21(25)30-20(24-16)14-6-3-2-4-7-14/h2-12H,1H3.
What are the key properties of [2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] furan-2-carboxylate?
[2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] furan-2-carboxylate has a molecular weight of 423.81 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 2934332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).