3-methyl-5-[(Z)-2-[4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-4-nitro-1,2-oxazole

C23H18N2O4 — CID 124550548

IUPAC3-methyl-5-[(Z)-2-[4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-4-nitro-1,2-oxazole
SMILESCc1noc(/C=C\c2ccc(OCc3cccc4ccccc34)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C23H18N2O4/c1-16-23(25(26)27)22(29-24-16)14-11-17-9-12-20(13-10-17)28-15-19-7-4-6-18-5-2-3-8-21(18)19/h2-14H,15H2,1H3/b14-11-
InChIKeyHXZYDDSXBGJISY-KAMYIIQDSA-N
MW386.41 g/mol
LogP5.79
Rot. Bonds6

About 3-methyl-5-[(Z)-2-[4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-4-nitro-1,2-oxazole

3-methyl-5-[(Z)-2-[4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-4-nitro-1,2-oxazole (PubChem CID 124550548) has the molecular formula C23H18N2O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is 3-methyl-5-[(Z)-2-[4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-4-nitro-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-5-[(Z)-2-[4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-4-nitro-1,2-oxazole
PubChem CID124550548
Molecular FormulaC23H18N2O4
Molecular Weight386.41 g/mol
Exact Mass386.13
IUPAC Name3-methyl-5-[(Z)-2-[4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-4-nitro-1,2-oxazole
SMILESCc1noc(/C=C\c2ccc(OCc3cccc4ccccc34)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C23H18N2O4/c1-16-23(25(26)27)22(29-24-16)14-11-17-9-12-20(13-10-17)28-15-19-7-4-6-18-5-2-3-8-21(18)19/h2-14H,15H2,1H3/b14-11-
InChIKeyHXZYDDSXBGJISY-KAMYIIQDSA-N
XLogP5.79
TPSA78.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.41
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(Z)-2-[4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-4-nitro-1,2-oxazole?
The IUPAC name of 3-methyl-5-[(Z)-2-[4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-4-nitro-1,2-oxazole (CID 124550548) is 3-methyl-5-[(Z)-2-[4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-4-nitro-1,2-oxazole.
What is the SMILES notation for 3-methyl-5-[(Z)-2-[4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-4-nitro-1,2-oxazole?
The canonical SMILES for 3-methyl-5-[(Z)-2-[4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-4-nitro-1,2-oxazole is Cc1noc(/C=C\c2ccc(OCc3cccc4ccccc34)cc2)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-5-[(Z)-2-[4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-4-nitro-1,2-oxazole?
The InChIKey is HXZYDDSXBGJISY-KAMYIIQDSA-N. The full InChI is InChI=1S/C23H18N2O4/c1-16-23(25(26)27)22(29-24-16)14-11-17-9-12-20(13-10-17)28-15-19-7-4-6-18-5-2-3-8-21(18)19/h2-14H,15H2,1H3/b14-11-.
What are the key properties of 3-methyl-5-[(Z)-2-[4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-4-nitro-1,2-oxazole?
3-methyl-5-[(Z)-2-[4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-4-nitro-1,2-oxazole has a molecular weight of 386.41 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(Z)-2-[4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-4-nitro-1,2-oxazole is sourced from PubChem (CID 124550548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).