[1-[3-methoxy-4-(4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate

C18H20N2O6 — CID 68969954

IUPAC[1-[3-methoxy-4-(4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate
SMILESCOc1cc(CC(C)(C)OC(N)=O)ccc1Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20N2O6/c1-18(2,26-17(19)21)11-12-4-9-15(16(10-12)24-3)25-14-7-5-13(6-8-14)20(22)23/h4-10H,11H2,1-3H3,(H2,19,21)
InChIKeySRFSIESZOQLZSQ-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.81
Rot. Bonds7

About [1-[3-methoxy-4-(4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate

[1-[3-methoxy-4-(4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate (PubChem CID 68969954) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is [1-[3-methoxy-4-(4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[3-methoxy-4-(4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate
PubChem CID68969954
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name[1-[3-methoxy-4-(4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate
SMILESCOc1cc(CC(C)(C)OC(N)=O)ccc1Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20N2O6/c1-18(2,26-17(19)21)11-12-4-9-15(16(10-12)24-3)25-14-7-5-13(6-8-14)20(22)23/h4-10H,11H2,1-3H3,(H2,19,21)
InChIKeySRFSIESZOQLZSQ-UHFFFAOYSA-N
XLogP3.81
TPSA113.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[1-[3-ethoxy-4-(4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate
CID 68966893
[1-[4-[4-[[4-(2-methoxy-4-nitrophenoxy)phenyl]methoxy]phenoxy]piperidin-1-yl]-2-methylpropan-2-yl] carbamate
CID 68967040
[4-(2-methoxy-4-nitrophenoxy)phenyl]methanamine
CID 62110461
3-methoxy-4-(4-nitrophenoxy)benzoic acid
CID 61395589
[1-[2-fluoro-4-(2-hydroxy-4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate
CID 68966884
1,4-dimethoxy-2-(4-nitrophenoxy)benzene
CID 58929090
[2-methyl-1-[4-[4-[(4-methylphenyl)carbamoyl]-2-nitrophenoxy]phenyl]propan-2-yl] carbamate
CID 174670819
1-[4-(2-methoxy-5-nitrophenoxy)phenyl]-N-methylmethanamine
CID 61032053
(3,4-dimethoxyphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate
CID 9097020
N-[4-methoxy-3-(4-nitrophenoxy)phenyl]acetamide
CID 58929108
3,5-bis(2-methoxy-4-nitrophenoxy)aniline
CID 87090189
(4-nitrophenyl)methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate
CID 4064527

Frequently Asked Questions

What is the IUPAC name of [1-[3-methoxy-4-(4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate?
The IUPAC name of [1-[3-methoxy-4-(4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate (CID 68969954) is [1-[3-methoxy-4-(4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate.
What is the SMILES notation for [1-[3-methoxy-4-(4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate?
The canonical SMILES for [1-[3-methoxy-4-(4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate is COc1cc(CC(C)(C)OC(N)=O)ccc1Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [1-[3-methoxy-4-(4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate?
The InChIKey is SRFSIESZOQLZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-18(2,26-17(19)21)11-12-4-9-15(16(10-12)24-3)25-14-7-5-13(6-8-14)20(22)23/h4-10H,11H2,1-3H3,(H2,19,21).
What are the key properties of [1-[3-methoxy-4-(4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate?
[1-[3-methoxy-4-(4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate has a molecular weight of 360.37 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-methoxy-4-(4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate is sourced from PubChem (CID 68969954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).