2-(3-methylphenyl)-1-nitroso-5-pentyl-3-propan-2-yloxybenzene

C21H27NO2 — CID 174245324

IUPAC2-(3-methylphenyl)-1-nitroso-5-pentyl-3-propan-2-yloxybenzene
SMILESCCCCCc1cc(N=O)c(-c2cccc(C)c2)c(OC(C)C)c1
InChIInChI=1S/C21H27NO2/c1-5-6-7-10-17-13-19(22-23)21(20(14-17)24-15(2)3)18-11-8-9-16(4)12-18/h8-9,11-15H,5-7,10H2,1-4H3
InChIKeyDVLNLCYCNJJPNV-UHFFFAOYSA-N
MW325.45 g/mol
LogP6.58
Rot. Bonds8

About 2-(3-methylphenyl)-1-nitroso-5-pentyl-3-propan-2-yloxybenzene

2-(3-methylphenyl)-1-nitroso-5-pentyl-3-propan-2-yloxybenzene (PubChem CID 174245324) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 2-(3-methylphenyl)-1-nitroso-5-pentyl-3-propan-2-yloxybenzene.

Molecular Properties

Compound Name2-(3-methylphenyl)-1-nitroso-5-pentyl-3-propan-2-yloxybenzene
PubChem CID174245324
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name2-(3-methylphenyl)-1-nitroso-5-pentyl-3-propan-2-yloxybenzene
SMILESCCCCCc1cc(N=O)c(-c2cccc(C)c2)c(OC(C)C)c1
InChIInChI=1S/C21H27NO2/c1-5-6-7-10-17-13-19(22-23)21(20(14-17)24-15(2)3)18-11-8-9-16(4)12-18/h8-9,11-15H,5-7,10H2,1-4H3
InChIKeyDVLNLCYCNJJPNV-UHFFFAOYSA-N
XLogP6.58
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.45
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(3-methylphenyl)-5-pentylbenzene
CID 155461334
methyl-[2-(3-methylphenyl)-3-[methyl(propoxy)phosphanyl]oxy-5-pentylphenoxy]-propoxyphosphane
CID 155575868
3-(2-methoxypropan-2-yloxy)-2-(3-methylphenyl)-5-pentylphenol
CID 155461207
2-[2-(3-methylphenyl)-5-pentyl-3-(2-phosphonooxypropan-2-yloxy)phenoxy]propan-2-yl dihydrogen phosphate
CID 155575881
methyl (2S)-2-[[[3-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-propylphosphoryl]oxy-2-(3-methylphenyl)-5-pentylphenoxy]-propylphosphoryl]amino]propanoate
CID 155575696
acetaldehyde;1-methyl-3-(3-octylphenyl)benzene
CID 142319117
[benzyl-[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]phosphoryl]oxymethyl acetate
CID 155575547
ethyl 3-[[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate
CID 155575697
ethane;1-methyl-3-pentylbenzene
CID 143267779
1-hexyl-3-propan-2-yloxybenzene
CID 159994008
1-[2-(3-methylphenyl)-5-pentylphenoxy]phosphanyloxyethyl acetate
CID 155575798
[3-(ethoxycarbonyloxymethoxy)-2-(3-methylphenyl)-5-propylphenoxy]methyl ethyl carbonate
CID 155461348

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-1-nitroso-5-pentyl-3-propan-2-yloxybenzene?
The IUPAC name of 2-(3-methylphenyl)-1-nitroso-5-pentyl-3-propan-2-yloxybenzene (CID 174245324) is 2-(3-methylphenyl)-1-nitroso-5-pentyl-3-propan-2-yloxybenzene.
What is the SMILES notation for 2-(3-methylphenyl)-1-nitroso-5-pentyl-3-propan-2-yloxybenzene?
The canonical SMILES for 2-(3-methylphenyl)-1-nitroso-5-pentyl-3-propan-2-yloxybenzene is CCCCCc1cc(N=O)c(-c2cccc(C)c2)c(OC(C)C)c1.
What is the InChIKey of 2-(3-methylphenyl)-1-nitroso-5-pentyl-3-propan-2-yloxybenzene?
The InChIKey is DVLNLCYCNJJPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-5-6-7-10-17-13-19(22-23)21(20(14-17)24-15(2)3)18-11-8-9-16(4)12-18/h8-9,11-15H,5-7,10H2,1-4H3.
What are the key properties of 2-(3-methylphenyl)-1-nitroso-5-pentyl-3-propan-2-yloxybenzene?
2-(3-methylphenyl)-1-nitroso-5-pentyl-3-propan-2-yloxybenzene has a molecular weight of 325.45 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-1-nitroso-5-pentyl-3-propan-2-yloxybenzene is sourced from PubChem (CID 174245324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).