methane;1-methyl-3-propan-2-ylbenzene;1-nitro-4-[(4-propan-2-ylphenoxy)methyl]benzene

C27H35NO3 — CID 158098146

IUPACmethane;1-methyl-3-propan-2-ylbenzene;1-nitro-4-[(4-propan-2-ylphenoxy)methyl]benzene
SMILESC.CC(C)c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1.Cc1cccc(C(C)C)c1
InChIInChI=1S/C16H17NO3.C10H14.CH4/c1-12(2)14-5-9-16(10-6-14)20-11-13-3-7-15(8-4-13)17(18)19;1-8(2)10-6-4-5-9(3)7-10;/h3-10,12H,11H2,1-2H3;4-8H,1-3H3;1H4
InChIKeyFOXMQQMIGPNBJZ-UHFFFAOYSA-N
MW421.58 g/mol
LogP8.05
Rot. Bonds6

About methane;1-methyl-3-propan-2-ylbenzene;1-nitro-4-[(4-propan-2-ylphenoxy)methyl]benzene

methane;1-methyl-3-propan-2-ylbenzene;1-nitro-4-[(4-propan-2-ylphenoxy)methyl]benzene (PubChem CID 158098146) has the molecular formula C27H35NO3 and a molecular weight of 421.58 g/mol. Its IUPAC name is methane;1-methyl-3-propan-2-ylbenzene;1-nitro-4-[(4-propan-2-ylphenoxy)methyl]benzene.

Molecular Properties

Compound Namemethane;1-methyl-3-propan-2-ylbenzene;1-nitro-4-[(4-propan-2-ylphenoxy)methyl]benzene
PubChem CID158098146
Molecular FormulaC27H35NO3
Molecular Weight421.58 g/mol
Exact Mass421.26
IUPAC Namemethane;1-methyl-3-propan-2-ylbenzene;1-nitro-4-[(4-propan-2-ylphenoxy)methyl]benzene
SMILESC.CC(C)c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1.Cc1cccc(C(C)C)c1
InChIInChI=1S/C16H17NO3.C10H14.CH4/c1-12(2)14-5-9-16(10-6-14)20-11-13-3-7-15(8-4-13)17(18)19;1-8(2)10-6-4-5-9(3)7-10;/h3-10,12H,11H2,1-2H3;4-8H,1-3H3;1H4
InChIKeyFOXMQQMIGPNBJZ-UHFFFAOYSA-N
XLogP8.05
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.58
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(4-nitrophenyl)methoxy]-3-propan-2-ylbenzene
CID 155228250
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
(1S)-1-[4-[(4-nitrophenyl)methoxy]phenyl]propan-1-ol
CID 78933303
1-methyl-2-[(3-nitrophenyl)methoxy]-4-propan-2-ylbenzene
CID 78906355
N'-[2-(4-nitrophenoxy)acetyl]-2-(4-propan-2-ylphenoxy)acetohydrazide
CID 4502703
1-benzyl-4-[(4-nitrophenyl)methoxy]benzene
CID 894511
1-nitro-4-[[4-[2-[4-[(4-nitrophenyl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]benzene
CID 71425965
methyl 4-[(4-nitrophenyl)methoxy]benzoate
CID 802052
1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene
CID 894550
1,3-dimethoxy-5-[(4-nitrophenyl)methoxy]benzene
CID 7707175
1-bromo-2-nitro-4-[(3-propan-2-ylphenoxy)methyl]benzene
CID 115557949

Frequently Asked Questions

What is the IUPAC name of methane;1-methyl-3-propan-2-ylbenzene;1-nitro-4-[(4-propan-2-ylphenoxy)methyl]benzene?
The IUPAC name of methane;1-methyl-3-propan-2-ylbenzene;1-nitro-4-[(4-propan-2-ylphenoxy)methyl]benzene (CID 158098146) is methane;1-methyl-3-propan-2-ylbenzene;1-nitro-4-[(4-propan-2-ylphenoxy)methyl]benzene.
What is the SMILES notation for methane;1-methyl-3-propan-2-ylbenzene;1-nitro-4-[(4-propan-2-ylphenoxy)methyl]benzene?
The canonical SMILES for methane;1-methyl-3-propan-2-ylbenzene;1-nitro-4-[(4-propan-2-ylphenoxy)methyl]benzene is C.CC(C)c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1.Cc1cccc(C(C)C)c1.
What is the InChIKey of methane;1-methyl-3-propan-2-ylbenzene;1-nitro-4-[(4-propan-2-ylphenoxy)methyl]benzene?
The InChIKey is FOXMQQMIGPNBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3.C10H14.CH4/c1-12(2)14-5-9-16(10-6-14)20-11-13-3-7-15(8-4-13)17(18)19;1-8(2)10-6-4-5-9(3)7-10;/h3-10,12H,11H2,1-2H3;4-8H,1-3H3;1H4.
What are the key properties of methane;1-methyl-3-propan-2-ylbenzene;1-nitro-4-[(4-propan-2-ylphenoxy)methyl]benzene?
methane;1-methyl-3-propan-2-ylbenzene;1-nitro-4-[(4-propan-2-ylphenoxy)methyl]benzene has a molecular weight of 421.58 g/mol, XLogP of 8.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-methyl-3-propan-2-ylbenzene;1-nitro-4-[(4-propan-2-ylphenoxy)methyl]benzene is sourced from PubChem (CID 158098146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).