(4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one

C24H17FN2O5 — CID 19666868

IUPAC(4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
SMILESCc1c(C2=N/C(=C\c3ccccc3OCc3ccc(F)cc3)C(=O)O2)cccc1[N+](=O)[O-]
InChIInChI=1S/C24H17FN2O5/c1-15-19(6-4-7-21(15)27(29)30)23-26-20(24(28)32-23)13-17-5-2-3-8-22(17)31-14-16-9-11-18(25)12-10-16/h2-13H,14H2,1H3/b20-13-
InChIKeyDQAVLQSHTRLHCJ-MOSHPQCFSA-N
MW432.41 g/mol
LogP4.97
Rot. Bonds6

About (4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one

(4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 19666868) has the molecular formula C24H17FN2O5 and a molecular weight of 432.41 g/mol. Its IUPAC name is (4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
PubChem CID19666868
Molecular FormulaC24H17FN2O5
Molecular Weight432.41 g/mol
Exact Mass432.11
IUPAC Name(4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
SMILESCc1c(C2=N/C(=C\c3ccccc3OCc3ccc(F)cc3)C(=O)O2)cccc1[N+](=O)[O-]
InChIInChI=1S/C24H17FN2O5/c1-15-19(6-4-7-21(15)27(29)30)23-26-20(24(28)32-23)13-17-5-2-3-8-22(17)31-14-16-9-11-18(25)12-10-16/h2-13H,14H2,1H3/b20-13-
InChIKeyDQAVLQSHTRLHCJ-MOSHPQCFSA-N
XLogP4.97
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 54.97
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-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666894
(4Z)-4-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666953
4-[(2-methoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 4241911
(4Z)-4-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666871
(4Z)-2-(4-fluorophenyl)-4-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19669822
(4Z)-4-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19667204
(4E)-4-[(2-chlorophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 6519593
(4Z)-4-[(2-iodophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666697
(4Z)-2-(2-methylphenyl)-4-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19667872
(4Z)-2-(4-nitrophenyl)-4-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19665061
4-[(2-methoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 4266216
(4Z)-4-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667989

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one (CID 19666868) is (4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one is Cc1c(C2=N/C(=C\c3ccccc3OCc3ccc(F)cc3)C(=O)O2)cccc1[N+](=O)[O-].
What is the InChIKey of (4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is DQAVLQSHTRLHCJ-MOSHPQCFSA-N. The full InChI is InChI=1S/C24H17FN2O5/c1-15-19(6-4-7-21(15)27(29)30)23-26-20(24(28)32-23)13-17-5-2-3-8-22(17)31-14-16-9-11-18(25)12-10-16/h2-13H,14H2,1H3/b20-13-.
What are the key properties of (4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one?
(4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 432.41 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19666868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).