2-[4-(1,3-benzoxazol-2-yl)-2-nitroanilino]butan-1-ol;2-(4-fluoro-3-nitrophenyl)-1,3-benzoxazole

C30H24FN5O7 — CID 158660268

IUPAC2-[4-(1,3-benzoxazol-2-yl)-2-nitroanilino]butan-1-ol;2-(4-fluoro-3-nitrophenyl)-1,3-benzoxazole
SMILESCCC(CO)Nc1ccc(-c2nc3ccccc3o2)cc1[N+](=O)[O-].O=[N+]([O-])c1cc(-c2nc3ccccc3o2)ccc1F
InChIInChI=1S/C17H17N3O4.C13H7FN2O3/c1-2-12(10-21)18-13-8-7-11(9-15(13)20(22)23)17-19-14-5-3-4-6-16(14)24-17;14-9-6-5-8(7-11(9)16(17)18)13-15-10-3-1-2-4-12(10)19-13/h3-9,12,18,21H,2,10H2,1H3;1-7H
InChIKeyICQYTGQAAGYCSP-UHFFFAOYSA-N
MW585.55 g/mol
LogP7.13
Rot. Bonds8

About 2-[4-(1,3-benzoxazol-2-yl)-2-nitroanilino]butan-1-ol;2-(4-fluoro-3-nitrophenyl)-1,3-benzoxazole

2-[4-(1,3-benzoxazol-2-yl)-2-nitroanilino]butan-1-ol;2-(4-fluoro-3-nitrophenyl)-1,3-benzoxazole (PubChem CID 158660268) has the molecular formula C30H24FN5O7 and a molecular weight of 585.55 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yl)-2-nitroanilino]butan-1-ol;2-(4-fluoro-3-nitrophenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(1,3-benzoxazol-2-yl)-2-nitroanilino]butan-1-ol;2-(4-fluoro-3-nitrophenyl)-1,3-benzoxazole
PubChem CID158660268
Molecular FormulaC30H24FN5O7
Molecular Weight585.55 g/mol
Exact Mass585.17
IUPAC Name2-[4-(1,3-benzoxazol-2-yl)-2-nitroanilino]butan-1-ol;2-(4-fluoro-3-nitrophenyl)-1,3-benzoxazole
SMILESCCC(CO)Nc1ccc(-c2nc3ccccc3o2)cc1[N+](=O)[O-].O=[N+]([O-])c1cc(-c2nc3ccccc3o2)ccc1F
InChIInChI=1S/C17H17N3O4.C13H7FN2O3/c1-2-12(10-21)18-13-8-7-11(9-15(13)20(22)23)17-19-14-5-3-4-6-16(14)24-17;14-9-6-5-8(7-11(9)16(17)18)13-15-10-3-1-2-4-12(10)19-13/h3-9,12,18,21H,2,10H2,1H3;1-7H
InChIKeyICQYTGQAAGYCSP-UHFFFAOYSA-N
XLogP7.13
TPSA170.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.55
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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Related Compounds

4-(1,3-benzoxazol-2-yl)-2-nitro-N-(2-piperidin-1-ylethyl)aniline;2-(4-fluoro-3-nitrophenyl)-1,3-benzoxazole
CID 157059328
(2S)-2-(2-nitroanilino)butan-1-ol
CID 51680957
1-[4-(1-hydroxybutan-2-ylamino)-3-nitrophenyl]ethanone
CID 47100912
2-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol
CID 79880909
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-ethoxy-3-nitrobenzamide
CID 1364307
4-fluoro-2-nitro-N-pentan-3-ylaniline
CID 43218109
4-[[(2R)-1-hydroxybutan-2-yl]amino]-3-nitrobenzonitrile
CID 39771878
1-[4-(1,3-benzoxazol-2-yl)-2-fluorophenyl]ethanol
CID 21413794
2-(2-chloro-4-fluoro-5-nitrophenyl)-1,3-benzoxazole
CID 67498796
N-ethyl-4-(1-hydroxybutan-2-ylamino)-3-nitrobenzamide
CID 82989906
2-[(3-nitro-4-pyridinyl)amino]butan-1-ol
CID 43500161
2-[3-nitro-4-(oxan-4-ylmethyl)phenyl]-1,3-benzoxazole
CID 159730970

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)-2-nitroanilino]butan-1-ol;2-(4-fluoro-3-nitrophenyl)-1,3-benzoxazole?
The IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)-2-nitroanilino]butan-1-ol;2-(4-fluoro-3-nitrophenyl)-1,3-benzoxazole (CID 158660268) is 2-[4-(1,3-benzoxazol-2-yl)-2-nitroanilino]butan-1-ol;2-(4-fluoro-3-nitrophenyl)-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(1,3-benzoxazol-2-yl)-2-nitroanilino]butan-1-ol;2-(4-fluoro-3-nitrophenyl)-1,3-benzoxazole?
The canonical SMILES for 2-[4-(1,3-benzoxazol-2-yl)-2-nitroanilino]butan-1-ol;2-(4-fluoro-3-nitrophenyl)-1,3-benzoxazole is CCC(CO)Nc1ccc(-c2nc3ccccc3o2)cc1[N+](=O)[O-].O=[N+]([O-])c1cc(-c2nc3ccccc3o2)ccc1F.
What is the InChIKey of 2-[4-(1,3-benzoxazol-2-yl)-2-nitroanilino]butan-1-ol;2-(4-fluoro-3-nitrophenyl)-1,3-benzoxazole?
The InChIKey is ICQYTGQAAGYCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4.C13H7FN2O3/c1-2-12(10-21)18-13-8-7-11(9-15(13)20(22)23)17-19-14-5-3-4-6-16(14)24-17;14-9-6-5-8(7-11(9)16(17)18)13-15-10-3-1-2-4-12(10)19-13/h3-9,12,18,21H,2,10H2,1H3;1-7H.
What are the key properties of 2-[4-(1,3-benzoxazol-2-yl)-2-nitroanilino]butan-1-ol;2-(4-fluoro-3-nitrophenyl)-1,3-benzoxazole?
2-[4-(1,3-benzoxazol-2-yl)-2-nitroanilino]butan-1-ol;2-(4-fluoro-3-nitrophenyl)-1,3-benzoxazole has a molecular weight of 585.55 g/mol, XLogP of 7.13, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzoxazol-2-yl)-2-nitroanilino]butan-1-ol;2-(4-fluoro-3-nitrophenyl)-1,3-benzoxazole is sourced from PubChem (CID 158660268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).