methyl 4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]benzoate

C22H15NO4 — CID 1098812

IUPACmethyl 4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/N=C(c3cccc4ccccc34)OC2=O)cc1
InChIInChI=1S/C22H15NO4/c1-26-21(24)16-11-9-14(10-12-16)13-19-22(25)27-20(23-19)18-8-4-6-15-5-2-3-7-17(15)18/h2-13H,1H3/b19-13+
InChIKeyNGCABFWXMAYEBM-CPNJWEJPSA-N
MW357.37 g/mol
LogP3.97
Rot. Bonds3

About methyl 4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]benzoate

methyl 4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]benzoate (PubChem CID 1098812) has the molecular formula C22H15NO4 and a molecular weight of 357.37 g/mol. Its IUPAC name is methyl 4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]benzoate
PubChem CID1098812
Molecular FormulaC22H15NO4
Molecular Weight357.37 g/mol
Exact Mass357.10
IUPAC Namemethyl 4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/N=C(c3cccc4ccccc34)OC2=O)cc1
InChIInChI=1S/C22H15NO4/c1-26-21(24)16-11-9-14(10-12-16)13-19-22(25)27-20(23-19)18-8-4-6-15-5-2-3-7-17(15)18/h2-13H,1H3/b19-13+
InChIKeyNGCABFWXMAYEBM-CPNJWEJPSA-N
XLogP3.97
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-naphthalen-1-yl-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 3106315
2-naphthalen-1-yl-4-[(4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3964157
(4Z)-4-[(4-butoxyphenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
CID 18527818
methyl 4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 2876580
[2-methoxy-5-[(Z)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] propanoate
CID 1206056
methyl 4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 1041307
[2,6-dimethoxy-4-[(Z)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] propanoate
CID 993923
[2-methoxy-5-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] 2-methylpropanoate
CID 1012013
4-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
CID 4248810
4-[(E)-[2-(2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid
CID 5292990
4-[(4-methoxy-3-nitrophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
CID 3912897
4-[(E)-[2-(2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 6924900

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]benzoate?
The IUPAC name of methyl 4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]benzoate (CID 1098812) is methyl 4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]benzoate?
The canonical SMILES for methyl 4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]benzoate is COC(=O)c1ccc(/C=C2/N=C(c3cccc4ccccc34)OC2=O)cc1.
What is the InChIKey of methyl 4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]benzoate?
The InChIKey is NGCABFWXMAYEBM-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H15NO4/c1-26-21(24)16-11-9-14(10-12-16)13-19-22(25)27-20(23-19)18-8-4-6-15-5-2-3-7-17(15)18/h2-13H,1H3/b19-13+.
What are the key properties of methyl 4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]benzoate?
methyl 4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]benzoate has a molecular weight of 357.37 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]benzoate is sourced from PubChem (CID 1098812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).