2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-2-hydroxyphenyl)methylidene]-1,3-oxazol-5-one

C18H13ClN2O6 — CID 3284389

IUPAC2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-2-hydroxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCOc1ccc(C=C2N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)c(O)c1
InChIInChI=1S/C18H13ClN2O6/c1-2-26-12-5-3-10(16(22)9-12)7-14-18(23)27-17(20-14)11-4-6-13(19)15(8-11)21(24)25/h3-9,22H,2H2,1H3
InChIKeyRLDPCICZHNGZND-UHFFFAOYSA-N
MW388.76 g/mol
LogP3.70
Rot. Bonds5

About 2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-2-hydroxyphenyl)methylidene]-1,3-oxazol-5-one

2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-2-hydroxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 3284389) has the molecular formula C18H13ClN2O6 and a molecular weight of 388.76 g/mol. Its IUPAC name is 2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-2-hydroxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-2-hydroxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID3284389
Molecular FormulaC18H13ClN2O6
Molecular Weight388.76 g/mol
Exact Mass388.05
IUPAC Name2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-2-hydroxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCOc1ccc(C=C2N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)c(O)c1
InChIInChI=1S/C18H13ClN2O6/c1-2-26-12-5-3-10(16(22)9-12)7-14-18(23)27-17(20-14)11-4-6-13(19)15(8-11)21(24)25/h3-9,22H,2H2,1H3
InChIKeyRLDPCICZHNGZND-UHFFFAOYSA-N
XLogP3.70
TPSA111.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.76
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19662598
(4Z)-2-(4-chloro-3-nitrophenyl)-4-(ethoxymethylidene)-1,3-oxazol-5-one
CID 6515394
2-(4-chloro-3-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 4042556
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1353656
2-(4-chloro-3-nitrophenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3590929
2-(4-chloro-3-nitrophenyl)-4-[(3-ethoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4314697
[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] propanoate
CID 19662262
2-(4-chloro-3-nitrophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3106118
ethyl 2-[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenoxy]acetate
CID 19662602
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19662395
[2-chloro-4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] propanoate
CID 19662291
[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate
CID 19662659

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-2-hydroxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-2-hydroxyphenyl)methylidene]-1,3-oxazol-5-one (CID 3284389) is 2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-2-hydroxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-2-hydroxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-2-hydroxyphenyl)methylidene]-1,3-oxazol-5-one is CCOc1ccc(C=C2N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)c(O)c1.
What is the InChIKey of 2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-2-hydroxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is RLDPCICZHNGZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O6/c1-2-26-12-5-3-10(16(22)9-12)7-14-18(23)27-17(20-14)11-4-6-13(19)15(8-11)21(24)25/h3-9,22H,2H2,1H3.
What are the key properties of 2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-2-hydroxyphenyl)methylidene]-1,3-oxazol-5-one?
2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-2-hydroxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 388.76 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-2-hydroxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 3284389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).