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

C21H20N2O7 — CID 8023054

IUPAC(4Z)-4-[(4-ethyl-3-nitrophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
SMILESCCc1ccc(/C=C2\N=C(c3cc(OC)c(OC)c(OC)c3)OC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C21H20N2O7/c1-5-13-7-6-12(9-16(13)23(25)26)8-15-21(24)30-20(22-15)14-10-17(27-2)19(29-4)18(11-14)28-3/h6-11H,5H2,1-4H3/b15-8-
InChIKeyNTLFMJUQQDADSH-NVNXTCNLSA-N
MW412.40 g/mol
LogP3.53
Rot. Bonds7

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

(4Z)-4-[(4-ethyl-3-nitrophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one (PubChem CID 8023054) has the molecular formula C21H20N2O7 and a molecular weight of 412.40 g/mol. Its IUPAC name is (4Z)-4-[(4-ethyl-3-nitrophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(4-ethyl-3-nitrophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
PubChem CID8023054
Molecular FormulaC21H20N2O7
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Name(4Z)-4-[(4-ethyl-3-nitrophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
SMILESCCc1ccc(/C=C2\N=C(c3cc(OC)c(OC)c(OC)c3)OC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C21H20N2O7/c1-5-13-7-6-12(9-16(13)23(25)26)8-15-21(24)30-20(22-15)14-10-17(27-2)19(29-4)18(11-14)28-3/h6-11H,5H2,1-4H3/b15-8-
InChIKeyNTLFMJUQQDADSH-NVNXTCNLSA-N
XLogP3.53
TPSA109.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 53.53
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

(4E)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5410756
4-[(4-methoxy-3-nitrophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 691216
(4Z)-2-(2-ethoxyphenyl)-4-[(4-ethyl-3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 9312972
4-[(4-chlorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 3316421
(4Z)-4-[(3-chlorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 6242887
(4Z)-2-(3-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 1040336
4-[(4-methoxy-3-nitrophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
CID 3912897
(4E)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 92931425
[4-[(E)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 1241389
4-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 71903798
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
CID 6090207
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1353656

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-ethyl-3-nitrophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(4-ethyl-3-nitrophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one (CID 8023054) is (4Z)-4-[(4-ethyl-3-nitrophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(4-ethyl-3-nitrophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(4-ethyl-3-nitrophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one is CCc1ccc(/C=C2\N=C(c3cc(OC)c(OC)c(OC)c3)OC2=O)cc1[N+](=O)[O-].
What is the InChIKey of (4Z)-4-[(4-ethyl-3-nitrophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one?
The InChIKey is NTLFMJUQQDADSH-NVNXTCNLSA-N. The full InChI is InChI=1S/C21H20N2O7/c1-5-13-7-6-12(9-16(13)23(25)26)8-15-21(24)30-20(22-15)14-10-17(27-2)19(29-4)18(11-14)28-3/h6-11H,5H2,1-4H3/b15-8-.
What are the key properties of (4Z)-4-[(4-ethyl-3-nitrophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one?
(4Z)-4-[(4-ethyl-3-nitrophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one has a molecular weight of 412.40 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-ethyl-3-nitrophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 8023054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).