2,6-ditert-butyl-4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-nitropropyl]phenol

C32H49NO4 — CID 88844038

IUPAC2,6-ditert-butyl-4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-nitropropyl]phenol
SMILESCC(C)(C)c1cc(CC(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C[N+](=O)[O-])cc(C(C)(C)C)c1O
InChIInChI=1S/C32H49NO4/c1-29(2,3)23-15-20(16-24(27(23)34)30(4,5)6)13-22(19-33(36)37)14-21-17-25(31(7,8)9)28(35)26(18-21)32(10,11)12/h15-18,22,34-35H,13-14,19H2,1-12H3
InChIKeyXEWAAHUZHVTLPG-UHFFFAOYSA-N
MW511.75 g/mol
LogP7.97
Rot. Bonds6

About 2,6-ditert-butyl-4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-nitropropyl]phenol

2,6-ditert-butyl-4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-nitropropyl]phenol (PubChem CID 88844038) has the molecular formula C32H49NO4 and a molecular weight of 511.75 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-nitropropyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-nitropropyl]phenol
PubChem CID88844038
Molecular FormulaC32H49NO4
Molecular Weight511.75 g/mol
Exact Mass511.37
IUPAC Name2,6-ditert-butyl-4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-nitropropyl]phenol
SMILESCC(C)(C)c1cc(CC(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C[N+](=O)[O-])cc(C(C)(C)C)c1O
InChIInChI=1S/C32H49NO4/c1-29(2,3)23-15-20(16-24(27(23)34)30(4,5)6)13-22(19-33(36)37)14-21-17-25(31(7,8)9)28(35)26(18-21)32(10,11)12/h15-18,22,34-35H,13-14,19H2,1-12H3
InChIKeyXEWAAHUZHVTLPG-UHFFFAOYSA-N
XLogP7.97
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.75
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-nitropropyl]phenol
CID 21434885
2,6-ditert-butyl-4-(2-methylpropyl)phenol
CID 161371021
dimethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate
CID 19898038
tributyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphanium nitrate
CID 71661498
2,6-ditert-butyl-4-(2-ethyl-6-methylheptyl)phenol
CID 91434310
2-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]propanedioate
CID 18414820
3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentane-2,4-diol
CID 20566819
2,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]hexanedioic acid
CID 87131736
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedinitrile
CID 21351406
CID 87364656
CID 87364656
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enoate;methane
CID 18542035
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-iodopropanoate
CID 118054778

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-nitropropyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-nitropropyl]phenol (CID 88844038) is 2,6-ditert-butyl-4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-nitropropyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-nitropropyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-nitropropyl]phenol is CC(C)(C)c1cc(CC(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C[N+](=O)[O-])cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-nitropropyl]phenol?
The InChIKey is XEWAAHUZHVTLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49NO4/c1-29(2,3)23-15-20(16-24(27(23)34)30(4,5)6)13-22(19-33(36)37)14-21-17-25(31(7,8)9)28(35)26(18-21)32(10,11)12/h15-18,22,34-35H,13-14,19H2,1-12H3.
What are the key properties of 2,6-ditert-butyl-4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-nitropropyl]phenol?
2,6-ditert-butyl-4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-nitropropyl]phenol has a molecular weight of 511.75 g/mol, XLogP of 7.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-nitropropyl]phenol is sourced from PubChem (CID 88844038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).