5-tert-butyl-3-nitro-2-pentadecylbenzene-1,4-diol

C25H43NO4 — CID 102468331

IUPAC5-tert-butyl-3-nitro-2-pentadecylbenzene-1,4-diol
SMILESCCCCCCCCCCCCCCCc1c(O)cc(C(C)(C)C)c(O)c1[N+](=O)[O-]
InChIInChI=1S/C25H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-22(27)19-21(25(2,3)4)24(28)23(20)26(29)30/h19,27-28H,5-18H2,1-4H3
InChIKeyQKNVLNFWLVBQPA-UHFFFAOYSA-N
MW421.62 g/mol
LogP7.94
Rot. Bonds15

About 5-tert-butyl-3-nitro-2-pentadecylbenzene-1,4-diol

5-tert-butyl-3-nitro-2-pentadecylbenzene-1,4-diol (PubChem CID 102468331) has the molecular formula C25H43NO4 and a molecular weight of 421.62 g/mol. Its IUPAC name is 5-tert-butyl-3-nitro-2-pentadecylbenzene-1,4-diol.

Molecular Properties

Compound Name5-tert-butyl-3-nitro-2-pentadecylbenzene-1,4-diol
PubChem CID102468331
Molecular FormulaC25H43NO4
Molecular Weight421.62 g/mol
Exact Mass421.32
IUPAC Name5-tert-butyl-3-nitro-2-pentadecylbenzene-1,4-diol
SMILESCCCCCCCCCCCCCCCc1c(O)cc(C(C)(C)C)c(O)c1[N+](=O)[O-]
InChIInChI=1S/C25H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-22(27)19-21(25(2,3)4)24(28)23(20)26(29)30/h19,27-28H,5-18H2,1-4H3
InChIKeyQKNVLNFWLVBQPA-UHFFFAOYSA-N
XLogP7.94
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.62
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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

6-((1S)-1,5-Dimethylhex-4-enyl)-3-methyl-2-nitrophenol
CID 497824
1-Hydroxyl-2-tert-butyl-4-methoxy-6-nitrobenzene
CID 124445
Nitrothymol
CID 15036317
2,5-Dimethyl-6-nitrophenol
CID 259651
4,6-Di-tert-butyl-3-nitrobenzene-1,2-diol
CID 17969610
2-Nitro-3-pentadecylphenol
CID 102468323
3-Amino-2,5-di-tert-butyl-hydrochinon
CID 86244244
3-Azido-2-methyl-5-propan-2-ylbenzene-1,4-diol
CID 102063729
2-Methyl-6-nitro-hydroquinone
CID 129723994
3-Methyl-2-nitro-6-phenylphenol
CID 188853
4,6-Ditert-butyl-3-methyl-2-nitrophenol
CID 303467
2,2,4-trimethyl-5-nitro-7-(2,4,4-trimethylpentan-2-yl)-3,4-dihydro-2H-chromen-6-ol
CID 91743505

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-nitro-2-pentadecylbenzene-1,4-diol?
The IUPAC name of 5-tert-butyl-3-nitro-2-pentadecylbenzene-1,4-diol (CID 102468331) is 5-tert-butyl-3-nitro-2-pentadecylbenzene-1,4-diol.
What is the SMILES notation for 5-tert-butyl-3-nitro-2-pentadecylbenzene-1,4-diol?
The canonical SMILES for 5-tert-butyl-3-nitro-2-pentadecylbenzene-1,4-diol is CCCCCCCCCCCCCCCc1c(O)cc(C(C)(C)C)c(O)c1[N+](=O)[O-].
What is the InChIKey of 5-tert-butyl-3-nitro-2-pentadecylbenzene-1,4-diol?
The InChIKey is QKNVLNFWLVBQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-22(27)19-21(25(2,3)4)24(28)23(20)26(29)30/h19,27-28H,5-18H2,1-4H3.
What are the key properties of 5-tert-butyl-3-nitro-2-pentadecylbenzene-1,4-diol?
5-tert-butyl-3-nitro-2-pentadecylbenzene-1,4-diol has a molecular weight of 421.62 g/mol, XLogP of 7.94, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-nitro-2-pentadecylbenzene-1,4-diol is sourced from PubChem (CID 102468331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).