4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one

C19H13F3N2O6 — CID 5233680

IUPAC4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one
SMILESCOc1cc(C=C2N=C(c3ccc(C(F)(F)F)cc3)OC2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H13F3N2O6/c1-28-15-8-11(14(24(26)27)9-16(15)29-2)7-13-18(25)30-17(23-13)10-3-5-12(6-4-10)19(20,21)22/h3-9H,1-2H3
InChIKeyMTXILTZFKCWCJA-UHFFFAOYSA-N
MW422.32 g/mol
LogP3.98
Rot. Bonds5

About 4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one

4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one (PubChem CID 5233680) has the molecular formula C19H13F3N2O6 and a molecular weight of 422.32 g/mol. Its IUPAC name is 4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one
PubChem CID5233680
Molecular FormulaC19H13F3N2O6
Molecular Weight422.32 g/mol
Exact Mass422.07
IUPAC Name4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one
SMILESCOc1cc(C=C2N=C(c3ccc(C(F)(F)F)cc3)OC2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H13F3N2O6/c1-28-15-8-11(14(24(26)27)9-16(15)29-2)7-13-18(25)30-17(23-13)10-3-5-12(6-4-10)19(20,21)22/h3-9H,1-2H3
InChIKeyMTXILTZFKCWCJA-UHFFFAOYSA-N
XLogP3.98
TPSA100.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 53.98
H-Bond Donors ≤ 50
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

(4Z)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 9312652
(4Z)-2-(3-methyl-4-nitrophenyl)-4-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19667598
4-[(4-methoxy-3-nitrophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 691216
(4E)-4-[(2-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
CID 18532770
(4Z)-2-naphthalen-2-yl-4-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19674819
(4Z)-2-(4-iodophenyl)-4-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19670805
(4E)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5410756
(4E)-2-(4-chlorophenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1329768
(4Z)-2-(4-methoxy-3-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 9312852
2-(3,4-dimethoxyphenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4132107
2-(4-chloro-3-nitrophenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3590929
(4Z)-2-(3-methyl-4-nitrophenyl)-4-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19667597

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one?
The IUPAC name of 4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one (CID 5233680) is 4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one?
The canonical SMILES for 4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one is COc1cc(C=C2N=C(c3ccc(C(F)(F)F)cc3)OC2=O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one?
The InChIKey is MTXILTZFKCWCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O6/c1-28-15-8-11(14(24(26)27)9-16(15)29-2)7-13-18(25)30-17(23-13)10-3-5-12(6-4-10)19(20,21)22/h3-9H,1-2H3.
What are the key properties of 4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one?
4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one has a molecular weight of 422.32 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one is sourced from PubChem (CID 5233680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).