(4-nitrophenyl) hexacosanoate

C32H55NO4 — CID 10907416

IUPAC(4-nitrophenyl) hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C32H55NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-32(34)37-31-28-26-30(27-29-31)33(35)36/h26-29H,2-25H2,1H3
InChIKeyIDNGWBXXXUORJP-UHFFFAOYSA-N
MW517.80 g/mol
LogP10.88
Rot. Bonds26

About (4-nitrophenyl) hexacosanoate

(4-nitrophenyl) hexacosanoate (PubChem CID 10907416) has the molecular formula C32H55NO4 and a molecular weight of 517.80 g/mol. Its IUPAC name is (4-nitrophenyl) hexacosanoate.

Molecular Properties

Compound Name(4-nitrophenyl) hexacosanoate
PubChem CID10907416
Molecular FormulaC32H55NO4
Molecular Weight517.80 g/mol
Exact Mass517.41
IUPAC Name(4-nitrophenyl) hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C32H55NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-32(34)37-31-28-26-30(27-29-31)33(35)36/h26-29H,2-25H2,1H3
InChIKeyIDNGWBXXXUORJP-UHFFFAOYSA-N
XLogP10.88
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.80
LogP ≤ 510.88
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis(4-nitrophenyl) hexanedioate;ethanamine;ethane
CID 145050607
(4-nitrophenyl) 7-aminoheptanoate
CID 131862790
hexadecanoic acid;(4-nitrophenyl) hydrogen carbonate
CID 68584643
(4-nitrophenyl) 6-nitrooxyhexanoate
CID 118913821
(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
CID 14661644
(4-nitrophenyl) 4-decanoyloxycyclohexane-1-carboxylate
CID 18606767
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
ethyl-dimethyl-[4-(4-nitrophenoxy)-4-oxobutyl]azanium
CID 176852109
bis(4-nitrophenyl) decanedioate;3-nitroprop-1-ene
CID 145459160
(4-nitrophenyl) 3-butanoylsulfanylpropanoate
CID 57131365
pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 11186821

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) hexacosanoate?
The IUPAC name of (4-nitrophenyl) hexacosanoate (CID 10907416) is (4-nitrophenyl) hexacosanoate.
What is the SMILES notation for (4-nitrophenyl) hexacosanoate?
The canonical SMILES for (4-nitrophenyl) hexacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) hexacosanoate?
The InChIKey is IDNGWBXXXUORJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-32(34)37-31-28-26-30(27-29-31)33(35)36/h26-29H,2-25H2,1H3.
What are the key properties of (4-nitrophenyl) hexacosanoate?
(4-nitrophenyl) hexacosanoate has a molecular weight of 517.80 g/mol, XLogP of 10.88, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) hexacosanoate is sourced from PubChem (CID 10907416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).