2-(4-decoxyphenyl)-5-nitro-1,3-benzoxazole

C23H28N2O4 — CID 102132367

IUPAC2-(4-decoxyphenyl)-5-nitro-1,3-benzoxazole
SMILESCCCCCCCCCCOc1ccc(-c2nc3cc([N+](=O)[O-])ccc3o2)cc1
InChIInChI=1S/C23H28N2O4/c1-2-3-4-5-6-7-8-9-16-28-20-13-10-18(11-14-20)23-24-21-17-19(25(26)27)12-15-22(21)29-23/h10-15,17H,2-9,16H2,1H3
InChIKeyZWIACWJKQNMEEQ-UHFFFAOYSA-N
MW396.49 g/mol
LogP6.92
Rot. Bonds12

About 2-(4-decoxyphenyl)-5-nitro-1,3-benzoxazole

2-(4-decoxyphenyl)-5-nitro-1,3-benzoxazole (PubChem CID 102132367) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-(4-decoxyphenyl)-5-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-decoxyphenyl)-5-nitro-1,3-benzoxazole
PubChem CID102132367
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name2-(4-decoxyphenyl)-5-nitro-1,3-benzoxazole
SMILESCCCCCCCCCCOc1ccc(-c2nc3cc([N+](=O)[O-])ccc3o2)cc1
InChIInChI=1S/C23H28N2O4/c1-2-3-4-5-6-7-8-9-16-28-20-13-10-18(11-14-20)23-24-21-17-19(25(26)27)12-15-22(21)29-23/h10-15,17H,2-9,16H2,1H3
InChIKeyZWIACWJKQNMEEQ-UHFFFAOYSA-N
XLogP6.92
TPSA78.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 56.92
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

2-[4-(4-decoxyphenyl)phenyl]-5-nitro-1,3-benzoxazole
CID 102448908
2-(4-hexoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 18690347
2-(4-decoxyphenyl)-5-octyl-1,3-benzoxazole
CID 19021149
2-(4-butoxyphenyl)-5-[[2-(4-butoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole
CID 135294656
octyl 2-(4-decoxyphenyl)-1,3-benzoxazole-5-carboxylate
CID 19795413
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
1-nitro-4-octadecoxybenzene
CID 4258205
2-(4-nitrophenyl)-5-[4-[8-[4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]octoxy]phenyl]-1,3,4-oxadiazole
CID 177495649
2-(4-methoxyphenyl)-6-nitro-1,3-benzoxazole
CID 887499
N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-2,4-dinitrobenzamide
CID 3116207
2-[4-(6-nitro-1,3-benzoxazol-2-yl)phenoxy]acetic acid
CID 10245095
[4-(6-nitro-1,3-benzoxazol-2-yl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 100934850

Frequently Asked Questions

What is the IUPAC name of 2-(4-decoxyphenyl)-5-nitro-1,3-benzoxazole?
The IUPAC name of 2-(4-decoxyphenyl)-5-nitro-1,3-benzoxazole (CID 102132367) is 2-(4-decoxyphenyl)-5-nitro-1,3-benzoxazole.
What is the SMILES notation for 2-(4-decoxyphenyl)-5-nitro-1,3-benzoxazole?
The canonical SMILES for 2-(4-decoxyphenyl)-5-nitro-1,3-benzoxazole is CCCCCCCCCCOc1ccc(-c2nc3cc([N+](=O)[O-])ccc3o2)cc1.
What is the InChIKey of 2-(4-decoxyphenyl)-5-nitro-1,3-benzoxazole?
The InChIKey is ZWIACWJKQNMEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-2-3-4-5-6-7-8-9-16-28-20-13-10-18(11-14-20)23-24-21-17-19(25(26)27)12-15-22(21)29-23/h10-15,17H,2-9,16H2,1H3.
What are the key properties of 2-(4-decoxyphenyl)-5-nitro-1,3-benzoxazole?
2-(4-decoxyphenyl)-5-nitro-1,3-benzoxazole has a molecular weight of 396.49 g/mol, XLogP of 6.92, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-decoxyphenyl)-5-nitro-1,3-benzoxazole is sourced from PubChem (CID 102132367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).