[4-(5-propyl-2-pyridinyl)phenyl] 3-nitrobenzoate

C21H18N2O4 — CID 3992910

IUPAC[4-(5-propyl-2-pyridinyl)phenyl] 3-nitrobenzoate
SMILESCCCc1ccc(-c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)nc1
InChIInChI=1S/C21H18N2O4/c1-2-4-15-7-12-20(22-14-15)16-8-10-19(11-9-16)27-21(24)17-5-3-6-18(13-17)23(25)26/h3,5-14H,2,4H2,1H3
InChIKeyGUTNJBNTGPLVIJ-UHFFFAOYSA-N
MW362.39 g/mol
LogP4.83
Rot. Bonds6

About [4-(5-propyl-2-pyridinyl)phenyl] 3-nitrobenzoate

[4-(5-propyl-2-pyridinyl)phenyl] 3-nitrobenzoate (PubChem CID 3992910) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is [4-(5-propyl-2-pyridinyl)phenyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[4-(5-propyl-2-pyridinyl)phenyl] 3-nitrobenzoate
PubChem CID3992910
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name[4-(5-propyl-2-pyridinyl)phenyl] 3-nitrobenzoate
SMILESCCCc1ccc(-c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)nc1
InChIInChI=1S/C21H18N2O4/c1-2-4-15-7-12-20(22-14-15)16-8-10-19(11-9-16)27-21(24)17-5-3-6-18(13-17)23(25)26/h3,5-14H,2,4H2,1H3
InChIKeyGUTNJBNTGPLVIJ-UHFFFAOYSA-N
XLogP4.83
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

[4-(5-propyl-2-pyridinyl)phenyl] 4-butoxybenzoate
CID 5027544
[4-(5-propyl-2-pyridinyl)phenyl] 2-fluoro-4-propylbenzoate
CID 19859398
[4-(2-methylbutan-2-yl)phenyl] 3-nitrobenzoate
CID 23010846
(4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate
CID 3539341
(4-hexylphenyl) 4-(5-ethyl-2-pyridinyl)benzoate
CID 3941516
(2-fluoro-4-propylphenyl) 4-(5-propyl-2-pyridinyl)benzoate
CID 54381935
(4-propylphenyl) 4-methyl-3,5-dinitrobenzoate
CID 19174947
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-nitrobenzoate
CID 17151457
(1-bromonaphthalen-2-yl) 4-(5-propyl-2-pyridinyl)benzoate
CID 23732375
2-(4-methoxyphenyl)-5-propylpyridine
CID 54073906
(3-acetylphenyl) 3-nitrobenzoate
CID 785188
naphthalen-2-yl 3-nitrobenzoate
CID 591453

Frequently Asked Questions

What is the IUPAC name of [4-(5-propyl-2-pyridinyl)phenyl] 3-nitrobenzoate?
The IUPAC name of [4-(5-propyl-2-pyridinyl)phenyl] 3-nitrobenzoate (CID 3992910) is [4-(5-propyl-2-pyridinyl)phenyl] 3-nitrobenzoate.
What is the SMILES notation for [4-(5-propyl-2-pyridinyl)phenyl] 3-nitrobenzoate?
The canonical SMILES for [4-(5-propyl-2-pyridinyl)phenyl] 3-nitrobenzoate is CCCc1ccc(-c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)nc1.
What is the InChIKey of [4-(5-propyl-2-pyridinyl)phenyl] 3-nitrobenzoate?
The InChIKey is GUTNJBNTGPLVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-2-4-15-7-12-20(22-14-15)16-8-10-19(11-9-16)27-21(24)17-5-3-6-18(13-17)23(25)26/h3,5-14H,2,4H2,1H3.
What are the key properties of [4-(5-propyl-2-pyridinyl)phenyl] 3-nitrobenzoate?
[4-(5-propyl-2-pyridinyl)phenyl] 3-nitrobenzoate has a molecular weight of 362.39 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-propyl-2-pyridinyl)phenyl] 3-nitrobenzoate is sourced from PubChem (CID 3992910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).