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

C20H17ClN2O5 — CID 19674419

IUPAC(4Z)-4-[(4-butan-2-yloxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
SMILESCCC(C)Oc1ccc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)cc1
InChIInChI=1S/C20H17ClN2O5/c1-3-12(2)27-15-7-4-13(5-8-15)10-18-20(24)28-19(22-18)16-9-6-14(23(25)26)11-17(16)21/h4-12H,3H2,1-2H3/b18-10-
InChIKeyPQYUNQMFHZSCAX-ZDLGFXPLSA-N
MW400.82 g/mol
LogP4.77
Rot. Bonds6

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

(4Z)-4-[(4-butan-2-yloxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 19674419) has the molecular formula C20H17ClN2O5 and a molecular weight of 400.82 g/mol. Its IUPAC name is (4Z)-4-[(4-butan-2-yloxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(4-butan-2-yloxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
PubChem CID19674419
Molecular FormulaC20H17ClN2O5
Molecular Weight400.82 g/mol
Exact Mass400.08
IUPAC Name(4Z)-4-[(4-butan-2-yloxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
SMILESCCC(C)Oc1ccc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)cc1
InChIInChI=1S/C20H17ClN2O5/c1-3-12(2)27-15-7-4-13(5-8-15)10-18-20(24)28-19(22-18)16-9-6-14(23(25)26)11-17(16)21/h4-12H,3H2,1-2H3/b18-10-
InChIKeyPQYUNQMFHZSCAX-ZDLGFXPLSA-N
XLogP4.77
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 54.77
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

(4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
CID 19674422
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 6519485
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[[4-(diethylamino)phenyl]methylidene]-1,3-oxazol-5-one
CID 19674000
4-benzylidene-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
CID 4237351
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19674363
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19674035
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[[4-[(3-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19674262
(4Z)-4-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
CID 19674366
(4Z)-4-[(3-butan-2-yloxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 21216679
4-[(2-butoxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
CID 2875249
[4-[(Z)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethylphenyl] propanoate
CID 19674083
(4Z)-2-(2,4-dichlorophenyl)-4-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19670294

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-butan-2-yloxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(4-butan-2-yloxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one (CID 19674419) is (4Z)-4-[(4-butan-2-yloxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(4-butan-2-yloxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(4-butan-2-yloxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one is CCC(C)Oc1ccc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)cc1.
What is the InChIKey of (4Z)-4-[(4-butan-2-yloxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is PQYUNQMFHZSCAX-ZDLGFXPLSA-N. The full InChI is InChI=1S/C20H17ClN2O5/c1-3-12(2)27-15-7-4-13(5-8-15)10-18-20(24)28-19(22-18)16-9-6-14(23(25)26)11-17(16)21/h4-12H,3H2,1-2H3/b18-10-.
What are the key properties of (4Z)-4-[(4-butan-2-yloxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one?
(4Z)-4-[(4-butan-2-yloxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 400.82 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-butan-2-yloxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19674419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).