tert-butyl N-[[3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]methyl]carbamate

C26H28N2O5 — CID 58020362

IUPACtert-butyl N-[[3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]methyl]carbamate
SMILESCOc1ccc(Cc2cccc(CNC(=O)OC(C)(C)C)c2)cc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H28N2O5/c1-26(2,3)33-25(29)27-17-20-8-5-7-18(14-20)13-19-11-12-24(32-4)23(15-19)21-9-6-10-22(16-21)28(30)31/h5-12,14-16H,13,17H2,1-4H3,(H,27,29)
InChIKeyBVQCNGZYYKTOGM-UHFFFAOYSA-N
MW448.52 g/mol
LogP5.89
Rot. Bonds7

About tert-butyl N-[[3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]methyl]carbamate

tert-butyl N-[[3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]methyl]carbamate (PubChem CID 58020362) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is tert-butyl N-[[3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]methyl]carbamate
PubChem CID58020362
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Nametert-butyl N-[[3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]methyl]carbamate
SMILESCOc1ccc(Cc2cccc(CNC(=O)OC(C)(C)C)c2)cc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H28N2O5/c1-26(2,3)33-25(29)27-17-20-8-5-7-18(14-20)13-19-11-12-24(32-4)23(15-19)21-9-6-10-22(16-21)28(30)31/h5-12,14-16H,13,17H2,1-4H3,(H,27,29)
InChIKeyBVQCNGZYYKTOGM-UHFFFAOYSA-N
XLogP5.89
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate
CID 22981317
tert-butyl N-[1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-2-oxo-4-pyridinyl]carbamate
CID 58019936
tert-butyl N-[[3-(5-cyano-2-methoxyphenyl)phenyl]methyl]carbamate
CID 86607705
N-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-2-oxo-1H-pyridine-4-carboxamide
CID 68790949
2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenol
CID 68788738
methyl 5-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxo-1H-pyridine-2-carboxylate
CID 68786234
tert-butyl N-[[3-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]carbamate
CID 178147602
2-[4-methoxy-3-(3-nitrophenyl)phenyl]acetonitrile
CID 68788538
tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100
tert-butyl N-[[3-(3-hydroxyphenyl)phenyl]methyl]carbamate
CID 58911434
tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
CID 174249930
tert-butyl N-[[3-[[[2-(methylamino)acetyl]amino]methyl]phenyl]methyl]carbamate
CID 174196710

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]methyl]carbamate (CID 58020362) is tert-butyl N-[[3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]methyl]carbamate is COc1ccc(Cc2cccc(CNC(=O)OC(C)(C)C)c2)cc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl N-[[3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]methyl]carbamate?
The InChIKey is BVQCNGZYYKTOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-26(2,3)33-25(29)27-17-20-8-5-7-18(14-20)13-19-11-12-24(32-4)23(15-19)21-9-6-10-22(16-21)28(30)31/h5-12,14-16H,13,17H2,1-4H3,(H,27,29).
What are the key properties of tert-butyl N-[[3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]methyl]carbamate has a molecular weight of 448.52 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 58020362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).