5-[3-(2-benzyl-1,3-dioxol-4-yl)-5-nitrophenyl]-5-oxopentanoic acid

C21H19NO7 — CID 70130429

IUPAC5-[3-(2-benzyl-1,3-dioxol-4-yl)-5-nitrophenyl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)c1cc(C2=COC(Cc3ccccc3)O2)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H19NO7/c23-18(7-4-8-20(24)25)15-10-16(12-17(11-15)22(26)27)19-13-28-21(29-19)9-14-5-2-1-3-6-14/h1-3,5-6,10-13,21H,4,7-9H2,(H,24,25)
InChIKeyAEKOGUSQABMMET-UHFFFAOYSA-N
MW397.38 g/mol
LogP3.95
Rot. Bonds9

About 5-[3-(2-benzyl-1,3-dioxol-4-yl)-5-nitrophenyl]-5-oxopentanoic acid

5-[3-(2-benzyl-1,3-dioxol-4-yl)-5-nitrophenyl]-5-oxopentanoic acid (PubChem CID 70130429) has the molecular formula C21H19NO7 and a molecular weight of 397.38 g/mol. Its IUPAC name is 5-[3-(2-benzyl-1,3-dioxol-4-yl)-5-nitrophenyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[3-(2-benzyl-1,3-dioxol-4-yl)-5-nitrophenyl]-5-oxopentanoic acid
PubChem CID70130429
Molecular FormulaC21H19NO7
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Name5-[3-(2-benzyl-1,3-dioxol-4-yl)-5-nitrophenyl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)c1cc(C2=COC(Cc3ccccc3)O2)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H19NO7/c23-18(7-4-8-20(24)25)15-10-16(12-17(11-15)22(26)27)19-13-28-21(29-19)9-14-5-2-1-3-6-14/h1-3,5-6,10-13,21H,4,7-9H2,(H,24,25)
InChIKeyAEKOGUSQABMMET-UHFFFAOYSA-N
XLogP3.95
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(3-nitrophenyl)phenyl]-5-oxopentanoic acid
CID 174656927
5-(4-methyl-3,5-dinitrophenyl)-5-oxopentanoic acid
CID 19348330
N-benzyl-3,5-dinitro(11C)benzamide
CID 71606848
N-benzyl-3,5-dinitrobenzamide
CID 4296325
1-(3-nitrophenyl)hexan-1-one
CID 12026868
8-(3-nitrophenyl)octanoic acid
CID 57120738
3-(4-acetylphenyl)-5-nitrobenzoic acid
CID 53226058
4-bromo-1-(3-nitrophenyl)butan-1-one
CID 146315331
(4S)-4-benzyl-2-[3-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-5-nitrophenyl]-4,5-dihydro-1,3-oxazole
CID 15965653
7-[(3-methyl-5-nitrobenzoyl)amino]heptanoic acid
CID 119350687
3,5-dinitro-N-[(2R)-1-phenylpropan-2-yl]benzamide
CID 14747473
3-nitro-5-(4-propylphenyl)benzoic acid
CID 115512454

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-benzyl-1,3-dioxol-4-yl)-5-nitrophenyl]-5-oxopentanoic acid?
The IUPAC name of 5-[3-(2-benzyl-1,3-dioxol-4-yl)-5-nitrophenyl]-5-oxopentanoic acid (CID 70130429) is 5-[3-(2-benzyl-1,3-dioxol-4-yl)-5-nitrophenyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[3-(2-benzyl-1,3-dioxol-4-yl)-5-nitrophenyl]-5-oxopentanoic acid?
The canonical SMILES for 5-[3-(2-benzyl-1,3-dioxol-4-yl)-5-nitrophenyl]-5-oxopentanoic acid is O=C(O)CCCC(=O)c1cc(C2=COC(Cc3ccccc3)O2)cc([N+](=O)[O-])c1.
What is the InChIKey of 5-[3-(2-benzyl-1,3-dioxol-4-yl)-5-nitrophenyl]-5-oxopentanoic acid?
The InChIKey is AEKOGUSQABMMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO7/c23-18(7-4-8-20(24)25)15-10-16(12-17(11-15)22(26)27)19-13-28-21(29-19)9-14-5-2-1-3-6-14/h1-3,5-6,10-13,21H,4,7-9H2,(H,24,25).
What are the key properties of 5-[3-(2-benzyl-1,3-dioxol-4-yl)-5-nitrophenyl]-5-oxopentanoic acid?
5-[3-(2-benzyl-1,3-dioxol-4-yl)-5-nitrophenyl]-5-oxopentanoic acid has a molecular weight of 397.38 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-benzyl-1,3-dioxol-4-yl)-5-nitrophenyl]-5-oxopentanoic acid is sourced from PubChem (CID 70130429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).