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

C20H17ClN2O5 — CID 2875249

IUPAC4-[(2-butoxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
SMILESCCCCOc1ccccc1C=C1N=C(c2ccc([N+](=O)[O-])cc2Cl)OC1=O
InChIInChI=1S/C20H17ClN2O5/c1-2-3-10-27-18-7-5-4-6-13(18)11-17-20(24)28-19(22-17)15-9-8-14(23(25)26)12-16(15)21/h4-9,11-12H,2-3,10H2,1H3
InChIKeyGWFLTNVJVJCLNL-UHFFFAOYSA-N
MW400.82 g/mol
LogP4.77
Rot. Bonds7

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

4-[(2-butoxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 2875249) has the molecular formula C20H17ClN2O5 and a molecular weight of 400.82 g/mol. Its IUPAC name is 4-[(2-butoxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(2-butoxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
PubChem CID2875249
Molecular FormulaC20H17ClN2O5
Molecular Weight400.82 g/mol
Exact Mass400.08
IUPAC Name4-[(2-butoxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
SMILESCCCCOc1ccccc1C=C1N=C(c2ccc([N+](=O)[O-])cc2Cl)OC1=O
InChIInChI=1S/C20H17ClN2O5/c1-2-3-10-27-18-7-5-4-6-13(18)11-17-20(24)28-19(22-17)15-9-8-14(23(25)26)12-16(15)21/h4-9,11-12H,2-3,10H2,1H3
InChIKeyGWFLTNVJVJCLNL-UHFFFAOYSA-N
XLogP4.77
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-2-(2-chloro-4-nitrophenyl)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19674120
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19674252
4-[[2,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
CID 3115200
2-(2-chlorophenyl)-4-[(2-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2875062
(4Z)-2-(2-bromophenyl)-4-[(2-butoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19669487
4-benzylidene-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
CID 4237351
(4Z)-2-(2-chloro-5-nitrophenyl)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19672180
(4Z)-4-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
CID 19672414
(4E)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
CID 6963439
(4Z)-4-[(4-butan-2-yloxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
CID 19674419
(4Z)-2-(2-chloro-4-nitrophenyl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
CID 6520150
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 6519485

Frequently Asked Questions

What is the IUPAC name of 4-[(2-butoxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[(2-butoxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one (CID 2875249) is 4-[(2-butoxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(2-butoxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[(2-butoxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one is CCCCOc1ccccc1C=C1N=C(c2ccc([N+](=O)[O-])cc2Cl)OC1=O.
What is the InChIKey of 4-[(2-butoxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is GWFLTNVJVJCLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O5/c1-2-3-10-27-18-7-5-4-6-13(18)11-17-20(24)28-19(22-17)15-9-8-14(23(25)26)12-16(15)21/h4-9,11-12H,2-3,10H2,1H3.
What are the key properties of 4-[(2-butoxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one?
4-[(2-butoxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 400.82 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-butoxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 2875249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).