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

C19H15ClN2O7 — CID 3590929

IUPAC2-(4-chloro-3-nitrophenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(C=C2N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)c(OC)c1OC
InChIInChI=1S/C19H15ClN2O7/c1-26-15-7-5-10(16(27-2)17(15)28-3)8-13-19(23)29-18(21-13)11-4-6-12(20)14(9-11)22(24)25/h4-9H,1-3H3
InChIKeyFYWCGCGJGDUSMZ-UHFFFAOYSA-N
MW418.79 g/mol
LogP3.62
Rot. Bonds6

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

2-(4-chloro-3-nitrophenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 3590929) has the molecular formula C19H15ClN2O7 and a molecular weight of 418.79 g/mol. Its IUPAC name is 2-(4-chloro-3-nitrophenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(4-chloro-3-nitrophenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID3590929
Molecular FormulaC19H15ClN2O7
Molecular Weight418.79 g/mol
Exact Mass418.06
IUPAC Name2-(4-chloro-3-nitrophenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(C=C2N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)c(OC)c1OC
InChIInChI=1S/C19H15ClN2O7/c1-26-15-7-5-10(16(27-2)17(15)28-3)8-13-19(23)29-18(21-13)11-4-6-12(20)14(9-11)22(24)25/h4-9H,1-3H3
InChIKeyFYWCGCGJGDUSMZ-UHFFFAOYSA-N
XLogP3.62
TPSA109.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.79
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2-(3,4-dimethoxyphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4516440
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
(4Z)-2-(4-methoxy-3-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 9312852
(4Z)-2-(3-methoxyphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2687417
(4E)-4-[(2-chloro-6-methylquinolin-3-yl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
CID 2434009
2-phenyl-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3692253
(4E)-4-[(2-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
CID 18532770
2-(4-fluorophenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5180948
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 1353973
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 9313162
2-(3,4-diethoxyphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4297611

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-nitrophenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(4-chloro-3-nitrophenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 3590929) is 2-(4-chloro-3-nitrophenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(4-chloro-3-nitrophenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(4-chloro-3-nitrophenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one is COc1ccc(C=C2N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)c(OC)c1OC.
What is the InChIKey of 2-(4-chloro-3-nitrophenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is FYWCGCGJGDUSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O7/c1-26-15-7-5-10(16(27-2)17(15)28-3)8-13-19(23)29-18(21-13)11-4-6-12(20)14(9-11)22(24)25/h4-9H,1-3H3.
What are the key properties of 2-(4-chloro-3-nitrophenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
2-(4-chloro-3-nitrophenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 418.79 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-nitrophenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 3590929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).