4-nitro-N-octadecanoylbenzamide

C25H40N2O4 — CID 102032095

IUPAC4-nitro-N-octadecanoylbenzamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)26-25(29)22-18-20-23(21-19-22)27(30)31/h18-21H,2-17H2,1H3,(H,26,28,29)
InChIKeyKGOMYEAQBZDUBH-UHFFFAOYSA-N
MW432.61 g/mol
LogP7.11
Rot. Bonds18

About 4-nitro-N-octadecanoylbenzamide

4-nitro-N-octadecanoylbenzamide (PubChem CID 102032095) has the molecular formula C25H40N2O4 and a molecular weight of 432.61 g/mol. Its IUPAC name is 4-nitro-N-octadecanoylbenzamide.

Molecular Properties

Compound Name4-nitro-N-octadecanoylbenzamide
PubChem CID102032095
Molecular FormulaC25H40N2O4
Molecular Weight432.61 g/mol
Exact Mass432.30
IUPAC Name4-nitro-N-octadecanoylbenzamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)26-25(29)22-18-20-23(21-19-22)27(30)31/h18-21H,2-17H2,1H3,(H,26,28,29)
InChIKeyKGOMYEAQBZDUBH-UHFFFAOYSA-N
XLogP7.11
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-hentriacontanoyl-4-hydroxybenzamide
CID 139845214
N-(4-nitrophenyl)hexadecanamide
CID 14087849
N-(4-nitrophenyl)tridecanamide
CID 86103066
N-(heptylcarbamothioyl)-4-nitrobenzamide
CID 3480658
1-(4-nitrophenyl)octane-1,3-dione
CID 43321168
N-(heptylideneamino)-4-nitrobenzamide
CID 4526908
4-dodecoxy-N-tridecanoylbenzamide
CID 14273876
N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-4-nitrobenzamide
CID 46890621
N-(2-methoxyacetyl)-4-nitrobenzamide
CID 134085737
(E)-1-(4-nitrophenyl)octadec-1-en-3-one
CID 122364810
N'-[2-(4-nitrophenoxy)acetyl]octanehydrazide
CID 4958800
(4-nitrophenyl)-phenylmethanone;tetradecanoic acid
CID 174904568

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-octadecanoylbenzamide?
The IUPAC name of 4-nitro-N-octadecanoylbenzamide (CID 102032095) is 4-nitro-N-octadecanoylbenzamide.
What is the SMILES notation for 4-nitro-N-octadecanoylbenzamide?
The canonical SMILES for 4-nitro-N-octadecanoylbenzamide is CCCCCCCCCCCCCCCCCC(=O)NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-octadecanoylbenzamide?
The InChIKey is KGOMYEAQBZDUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)26-25(29)22-18-20-23(21-19-22)27(30)31/h18-21H,2-17H2,1H3,(H,26,28,29).
What are the key properties of 4-nitro-N-octadecanoylbenzamide?
4-nitro-N-octadecanoylbenzamide has a molecular weight of 432.61 g/mol, XLogP of 7.11, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-octadecanoylbenzamide is sourced from PubChem (CID 102032095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).