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

C29H32N2O4 — CID 102448908

IUPAC2-[4-(4-decoxyphenyl)phenyl]-5-nitro-1,3-benzoxazole
SMILESCCCCCCCCCCOc1ccc(-c2ccc(-c3nc4cc([N+](=O)[O-])ccc4o3)cc2)cc1
InChIInChI=1S/C29H32N2O4/c1-2-3-4-5-6-7-8-9-20-34-26-17-14-23(15-18-26)22-10-12-24(13-11-22)29-30-27-21-25(31(32)33)16-19-28(27)35-29/h10-19,21H,2-9,20H2,1H3
InChIKeyNFHREBRGESIQSL-UHFFFAOYSA-N
MW472.59 g/mol
LogP8.59
Rot. Bonds13

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

2-[4-(4-decoxyphenyl)phenyl]-5-nitro-1,3-benzoxazole (PubChem CID 102448908) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-[4-(4-decoxyphenyl)phenyl]-5-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(4-decoxyphenyl)phenyl]-5-nitro-1,3-benzoxazole
PubChem CID102448908
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Name2-[4-(4-decoxyphenyl)phenyl]-5-nitro-1,3-benzoxazole
SMILESCCCCCCCCCCOc1ccc(-c2ccc(-c3nc4cc([N+](=O)[O-])ccc4o3)cc2)cc1
InChIInChI=1S/C29H32N2O4/c1-2-3-4-5-6-7-8-9-20-34-26-17-14-23(15-18-26)22-10-12-24(13-11-22)29-30-27-21-25(31(32)33)16-19-28(27)35-29/h10-19,21H,2-9,20H2,1H3
InChIKeyNFHREBRGESIQSL-UHFFFAOYSA-N
XLogP8.59
TPSA78.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 58.59
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-decoxyphenyl)-5-nitro-1,3-benzoxazole
CID 102132367
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
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
octyl 2-(4-decoxyphenyl)-1,3-benzoxazole-5-carboxylate
CID 19795413
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
5-chloro-2-[2-fluoro-4-(4-pentoxyphenyl)phenyl]-1,3-benzoxazole
CID 122387575
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-(4-decoxyphenyl)phenyl]-5-nitro-1,3-benzoxazole?
The IUPAC name of 2-[4-(4-decoxyphenyl)phenyl]-5-nitro-1,3-benzoxazole (CID 102448908) is 2-[4-(4-decoxyphenyl)phenyl]-5-nitro-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(4-decoxyphenyl)phenyl]-5-nitro-1,3-benzoxazole?
The canonical SMILES for 2-[4-(4-decoxyphenyl)phenyl]-5-nitro-1,3-benzoxazole is CCCCCCCCCCOc1ccc(-c2ccc(-c3nc4cc([N+](=O)[O-])ccc4o3)cc2)cc1.
What is the InChIKey of 2-[4-(4-decoxyphenyl)phenyl]-5-nitro-1,3-benzoxazole?
The InChIKey is NFHREBRGESIQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-2-3-4-5-6-7-8-9-20-34-26-17-14-23(15-18-26)22-10-12-24(13-11-22)29-30-27-21-25(31(32)33)16-19-28(27)35-29/h10-19,21H,2-9,20H2,1H3.
What are the key properties of 2-[4-(4-decoxyphenyl)phenyl]-5-nitro-1,3-benzoxazole?
2-[4-(4-decoxyphenyl)phenyl]-5-nitro-1,3-benzoxazole has a molecular weight of 472.59 g/mol, XLogP of 8.59, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-decoxyphenyl)phenyl]-5-nitro-1,3-benzoxazole is sourced from PubChem (CID 102448908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).