tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-nitrobenzoate

C22H25NO7 — CID 91607292

IUPACtert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-nitrobenzoate
SMILESCC(C)(C)OC(=O)Oc1ccc(-c2ccc(C(=O)OC(C)(C)C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H25NO7/c1-21(2,3)29-19(24)17-12-9-15(13-18(17)23(26)27)14-7-10-16(11-8-14)28-20(25)30-22(4,5)6/h7-13H,1-6H3
InChIKeyXPXDMEJXSPXNIO-UHFFFAOYSA-N
MW415.44 g/mol
LogP5.53
Rot. Bonds4

About tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-nitrobenzoate

tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-nitrobenzoate (PubChem CID 91607292) has the molecular formula C22H25NO7 and a molecular weight of 415.44 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-nitrobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-nitrobenzoate
PubChem CID91607292
Molecular FormulaC22H25NO7
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Nametert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-nitrobenzoate
SMILESCC(C)(C)OC(=O)Oc1ccc(-c2ccc(C(=O)OC(C)(C)C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H25NO7/c1-21(2,3)29-19(24)17-12-9-15(13-18(17)23(26)27)14-7-10-16(11-8-14)28-20(25)30-22(4,5)6/h7-13H,1-6H3
InChIKeyXPXDMEJXSPXNIO-UHFFFAOYSA-N
XLogP5.53
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.44
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
tert-butyl 2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzoate
CID 68958545
(4-tert-butylphenyl) 2,4-dinitrobenzoate
CID 2841946
tert-butyl 2-nitrobenzoate;ethane
CID 142865512
tert-butyl 2-[(4-fluorobenzoyl)amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzoate
CID 67342396
[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] (4-nitrophenyl) carbonate
CID 45038528
tert-butyl 4-acetyl-3-nitrobenzoate
CID 71466813
tert-butyl 2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 58508669
4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869
[3-[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenyl] tert-butyl carbonate
CID 101082336
tert-butyl 2-amino-3-(4-hydroxy-3-nitrophenyl)benzoate
CID 135741492

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-nitrobenzoate?
The IUPAC name of tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-nitrobenzoate (CID 91607292) is tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-nitrobenzoate.
What is the SMILES notation for tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-nitrobenzoate?
The canonical SMILES for tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-nitrobenzoate is CC(C)(C)OC(=O)Oc1ccc(-c2ccc(C(=O)OC(C)(C)C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-nitrobenzoate?
The InChIKey is XPXDMEJXSPXNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO7/c1-21(2,3)29-19(24)17-12-9-15(13-18(17)23(26)27)14-7-10-16(11-8-14)28-20(25)30-22(4,5)6/h7-13H,1-6H3.
What are the key properties of tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-nitrobenzoate?
tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-nitrobenzoate has a molecular weight of 415.44 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-nitrobenzoate is sourced from PubChem (CID 91607292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).