(4Z)-2-(4-methoxy-3-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one

C21H14N2O5 — CID 9312852

IUPAC(4Z)-2-(4-methoxy-3-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
SMILESCOc1ccc(C2=N/C(=C\c3cccc4ccccc34)C(=O)O2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H14N2O5/c1-27-19-10-9-15(12-18(19)23(25)26)20-22-17(21(24)28-20)11-14-7-4-6-13-5-2-3-8-16(13)14/h2-12H,1H3/b17-11-
InChIKeyKIKSBTBOJZNBME-BOPFTXTBSA-N
MW374.35 g/mol
LogP4.10
Rot. Bonds4

About (4Z)-2-(4-methoxy-3-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one

(4Z)-2-(4-methoxy-3-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one (PubChem CID 9312852) has the molecular formula C21H14N2O5 and a molecular weight of 374.35 g/mol. Its IUPAC name is (4Z)-2-(4-methoxy-3-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(4-methoxy-3-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
PubChem CID9312852
Molecular FormulaC21H14N2O5
Molecular Weight374.35 g/mol
Exact Mass374.09
IUPAC Name(4Z)-2-(4-methoxy-3-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
SMILESCOc1ccc(C2=N/C(=C\c3cccc4ccccc34)C(=O)O2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H14N2O5/c1-27-19-10-9-15(12-18(19)23(25)26)20-22-17(21(24)28-20)11-14-7-4-6-13-5-2-3-8-16(13)14/h2-12H,1H3/b17-11-
InChIKeyKIKSBTBOJZNBME-BOPFTXTBSA-N
XLogP4.10
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 54.10
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

2-(3,4-dimethoxyphenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 1108514
(4E)-4-[(2-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
CID 18532770
(4Z)-2-(3-methyl-4-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 19667244
4-[(4-methoxy-3-nitrophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
CID 3912897
(4Z)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 9313690
2-(4-chloro-3-nitrophenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3590929
4-[(3-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
CID 4554350
(4E)-4-[(2-chloro-6-methylquinolin-3-yl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
CID 2434009
(4Z)-2-naphthalen-2-yl-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 19674503
(4E)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5410756
(4Z)-2-(4-methoxy-3-nitrophenyl)-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one
CID 9312863
(4Z)-4-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 1351866

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(4-methoxy-3-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(4-methoxy-3-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one (CID 9312852) is (4Z)-2-(4-methoxy-3-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(4-methoxy-3-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(4-methoxy-3-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one is COc1ccc(C2=N/C(=C\c3cccc4ccccc34)C(=O)O2)cc1[N+](=O)[O-].
What is the InChIKey of (4Z)-2-(4-methoxy-3-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one?
The InChIKey is KIKSBTBOJZNBME-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H14N2O5/c1-27-19-10-9-15(12-18(19)23(25)26)20-22-17(21(24)28-20)11-14-7-4-6-13-5-2-3-8-16(13)14/h2-12H,1H3/b17-11-.
What are the key properties of (4Z)-2-(4-methoxy-3-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one?
(4Z)-2-(4-methoxy-3-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one has a molecular weight of 374.35 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(4-methoxy-3-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 9312852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).