1-nitro-4-octadecoxybenzene

C24H41NO3 — CID 4258205

IUPAC1-nitro-4-octadecoxybenzene
SMILESCCCCCCCCCCCCCCCCCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-24-20-18-23(19-21-24)25(26)27/h18-21H,2-17,22H2,1H3
InChIKeyJJZZSCOZPPVDBT-UHFFFAOYSA-N
MW391.60 g/mol
LogP8.24
Rot. Bonds19

About 1-nitro-4-octadecoxybenzene

1-nitro-4-octadecoxybenzene (PubChem CID 4258205) has the molecular formula C24H41NO3 and a molecular weight of 391.60 g/mol. Its IUPAC name is 1-nitro-4-octadecoxybenzene.

Molecular Properties

Compound Name1-nitro-4-octadecoxybenzene
PubChem CID4258205
Molecular FormulaC24H41NO3
Molecular Weight391.60 g/mol
Exact Mass391.31
IUPAC Name1-nitro-4-octadecoxybenzene
SMILESCCCCCCCCCCCCCCCCCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-24-20-18-23(19-21-24)25(26)27/h18-21H,2-17,22H2,1H3
InChIKeyJJZZSCOZPPVDBT-UHFFFAOYSA-N
XLogP8.24
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.60
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
formic acid;1-hexoxy-4-nitrobenzene
CID 171658812
1-nitro-4-[4-(4-octoxyphenyl)buta-1,3-diynyl]benzene
CID 10022348
1-nitro-4-[1-(4-octoxyphenyl)ethenyl]benzene
CID 19835485
S-(4-nitrophenyl) 4-heptoxybenzenecarbothioate
CID 71394992
4-nitro-N-(4-pentoxyphenyl)benzenesulfonamide
CID 19169192
1-nitro-4-(5-propan-2-ylsulfanylpentoxy)benzene
CID 2232581
(4-nitrophenyl)-[4-[8-[4-[(4-nitrophenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 102425996
4-heptoxy-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 4950785
4-hexoxy-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 4930776
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-di(tetradecoxy)benzene
CID 57023723

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-octadecoxybenzene?
The IUPAC name of 1-nitro-4-octadecoxybenzene (CID 4258205) is 1-nitro-4-octadecoxybenzene.
What is the SMILES notation for 1-nitro-4-octadecoxybenzene?
The canonical SMILES for 1-nitro-4-octadecoxybenzene is CCCCCCCCCCCCCCCCCCOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-nitro-4-octadecoxybenzene?
The InChIKey is JJZZSCOZPPVDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-24-20-18-23(19-21-24)25(26)27/h18-21H,2-17,22H2,1H3.
What are the key properties of 1-nitro-4-octadecoxybenzene?
1-nitro-4-octadecoxybenzene has a molecular weight of 391.60 g/mol, XLogP of 8.24, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-octadecoxybenzene is sourced from PubChem (CID 4258205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).