4,4-dimethyl-2-[4-(2-nitro-4-octan-2-yloxyphenyl)phenyl]-5H-1,3-oxazole

C25H32N2O4 — CID 22131784

IUPAC4,4-dimethyl-2-[4-(2-nitro-4-octan-2-yloxyphenyl)phenyl]-5H-1,3-oxazole
SMILESCCCCCCC(C)Oc1ccc(-c2ccc(C3=NC(C)(C)CO3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H32N2O4/c1-5-6-7-8-9-18(2)31-21-14-15-22(23(16-21)27(28)29)19-10-12-20(13-11-19)24-26-25(3,4)17-30-24/h10-16,18H,5-9,17H2,1-4H3
InChIKeyHPHHFOPOSPZLBO-UHFFFAOYSA-N
MW424.54 g/mol
LogP6.55
Rot. Bonds10

About 4,4-dimethyl-2-[4-(2-nitro-4-octan-2-yloxyphenyl)phenyl]-5H-1,3-oxazole

4,4-dimethyl-2-[4-(2-nitro-4-octan-2-yloxyphenyl)phenyl]-5H-1,3-oxazole (PubChem CID 22131784) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 4,4-dimethyl-2-[4-(2-nitro-4-octan-2-yloxyphenyl)phenyl]-5H-1,3-oxazole.

Molecular Properties

Compound Name4,4-dimethyl-2-[4-(2-nitro-4-octan-2-yloxyphenyl)phenyl]-5H-1,3-oxazole
PubChem CID22131784
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name4,4-dimethyl-2-[4-(2-nitro-4-octan-2-yloxyphenyl)phenyl]-5H-1,3-oxazole
SMILESCCCCCCC(C)Oc1ccc(-c2ccc(C3=NC(C)(C)CO3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H32N2O4/c1-5-6-7-8-9-18(2)31-21-14-15-22(23(16-21)27(28)29)19-10-12-20(13-11-19)24-26-25(3,4)17-30-24/h10-16,18H,5-9,17H2,1-4H3
InChIKeyHPHHFOPOSPZLBO-UHFFFAOYSA-N
XLogP6.55
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

[4-(2-nitro-4-octan-2-yloxyphenyl)phenyl] 4-decoxybenzoate
CID 102533198
2-nitro-4-octan-2-yloxyphenol
CID 22922931
1-(2-nitro-4-octan-2-yloxyphenyl)ethanone
CID 104529829
4-(5-methyl-2-nitro-4-octan-2-yloxyphenyl)benzoic acid
CID 20588841
1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene
CID 139721951
5-octan-2-yloxy-2-benzofuran-1,3-dione
CID 139672259
4-[5-(dimethylamino)-2-nitro-4-octan-2-yloxyphenyl]benzoic acid
CID 18521021
4-(3-nitro-4-octan-2-yloxyphenyl)phenol
CID 22922930
[3-nitro-4-[(2S)-octan-2-yl]oxyphenyl] benzoate
CID 54374222
dodecyl 4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 57113201
4-chloro-2-nitro-1-octan-2-yloxybenzene
CID 67737336
3-nitro-4-octan-2-yloxyphenol
CID 18521100

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[4-(2-nitro-4-octan-2-yloxyphenyl)phenyl]-5H-1,3-oxazole?
The IUPAC name of 4,4-dimethyl-2-[4-(2-nitro-4-octan-2-yloxyphenyl)phenyl]-5H-1,3-oxazole (CID 22131784) is 4,4-dimethyl-2-[4-(2-nitro-4-octan-2-yloxyphenyl)phenyl]-5H-1,3-oxazole.
What is the SMILES notation for 4,4-dimethyl-2-[4-(2-nitro-4-octan-2-yloxyphenyl)phenyl]-5H-1,3-oxazole?
The canonical SMILES for 4,4-dimethyl-2-[4-(2-nitro-4-octan-2-yloxyphenyl)phenyl]-5H-1,3-oxazole is CCCCCCC(C)Oc1ccc(-c2ccc(C3=NC(C)(C)CO3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4,4-dimethyl-2-[4-(2-nitro-4-octan-2-yloxyphenyl)phenyl]-5H-1,3-oxazole?
The InChIKey is HPHHFOPOSPZLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-5-6-7-8-9-18(2)31-21-14-15-22(23(16-21)27(28)29)19-10-12-20(13-11-19)24-26-25(3,4)17-30-24/h10-16,18H,5-9,17H2,1-4H3.
What are the key properties of 4,4-dimethyl-2-[4-(2-nitro-4-octan-2-yloxyphenyl)phenyl]-5H-1,3-oxazole?
4,4-dimethyl-2-[4-(2-nitro-4-octan-2-yloxyphenyl)phenyl]-5H-1,3-oxazole has a molecular weight of 424.54 g/mol, XLogP of 6.55, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[4-(2-nitro-4-octan-2-yloxyphenyl)phenyl]-5H-1,3-oxazole is sourced from PubChem (CID 22131784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).