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

C18H13ClN2O5 — CID 3807424

IUPAC2-(2-chloro-5-nitrophenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCOc1cccc(C=C2N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)c1
InChIInChI=1S/C18H13ClN2O5/c1-2-25-13-5-3-4-11(8-13)9-16-18(22)26-17(20-16)14-10-12(21(23)24)6-7-15(14)19/h3-10H,2H2,1H3
InChIKeyYPSLFZDBZNQRFJ-UHFFFAOYSA-N
MW372.76 g/mol
LogP3.99
Rot. Bonds5

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

2-(2-chloro-5-nitrophenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 3807424) has the molecular formula C18H13ClN2O5 and a molecular weight of 372.76 g/mol. Its IUPAC name is 2-(2-chloro-5-nitrophenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(2-chloro-5-nitrophenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID3807424
Molecular FormulaC18H13ClN2O5
Molecular Weight372.76 g/mol
Exact Mass372.05
IUPAC Name2-(2-chloro-5-nitrophenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCOc1cccc(C=C2N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)c1
InChIInChI=1S/C18H13ClN2O5/c1-2-25-13-5-3-4-11(8-13)9-16-18(22)26-17(20-16)14-10-12(21(23)24)6-7-15(14)19/h3-10H,2H2,1H3
InChIKeyYPSLFZDBZNQRFJ-UHFFFAOYSA-N
XLogP3.99
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.76
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(4E)-2-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1284298
(4Z)-2-(2-chloro-5-nitrophenyl)-4-[[3-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19672314
(4Z)-4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
CID 19672116
(4Z)-4-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
CID 19672414
(4Z)-2-(2-chloro-5-nitrophenyl)-4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19672272
(4Z)-2-(2-chloro-5-nitrophenyl)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19672182
2-(2-methoxy-5-nitrophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5054644
(4E)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one
CID 6242802
(4Z)-4-[[3-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
CID 19674228
4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
CID 2875456
(4Z)-4-[[4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
CID 19672298
(4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
CID 19672101

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-nitrophenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(2-chloro-5-nitrophenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 3807424) is 2-(2-chloro-5-nitrophenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(2-chloro-5-nitrophenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(2-chloro-5-nitrophenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one is CCOc1cccc(C=C2N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)c1.
What is the InChIKey of 2-(2-chloro-5-nitrophenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is YPSLFZDBZNQRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O5/c1-2-25-13-5-3-4-11(8-13)9-16-18(22)26-17(20-16)14-10-12(21(23)24)6-7-15(14)19/h3-10H,2H2,1H3.
What are the key properties of 2-(2-chloro-5-nitrophenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one?
2-(2-chloro-5-nitrophenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 372.76 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-nitrophenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 3807424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).