3-[4-[2-nitro-3-(4-propylpiperidin-1-yl)phenoxy]phenyl]-3-oxopropanoic acid

C23H26N2O6 — CID 141107685

IUPAC3-[4-[2-nitro-3-(4-propylpiperidin-1-yl)phenoxy]phenyl]-3-oxopropanoic acid
SMILESCCCC1CCN(c2cccc(Oc3ccc(C(=O)CC(=O)O)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C23H26N2O6/c1-2-4-16-11-13-24(14-12-16)19-5-3-6-21(23(19)25(29)30)31-18-9-7-17(8-10-18)20(26)15-22(27)28/h3,5-10,16H,2,4,11-15H2,1H3,(H,27,28)
InChIKeyRGSWZRRPKFJQPD-UHFFFAOYSA-N
MW426.47 g/mol
LogP5.06
Rot. Bonds9

About 3-[4-[2-nitro-3-(4-propylpiperidin-1-yl)phenoxy]phenyl]-3-oxopropanoic acid

3-[4-[2-nitro-3-(4-propylpiperidin-1-yl)phenoxy]phenyl]-3-oxopropanoic acid (PubChem CID 141107685) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is 3-[4-[2-nitro-3-(4-propylpiperidin-1-yl)phenoxy]phenyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-[2-nitro-3-(4-propylpiperidin-1-yl)phenoxy]phenyl]-3-oxopropanoic acid
PubChem CID141107685
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Name3-[4-[2-nitro-3-(4-propylpiperidin-1-yl)phenoxy]phenyl]-3-oxopropanoic acid
SMILESCCCC1CCN(c2cccc(Oc3ccc(C(=O)CC(=O)O)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C23H26N2O6/c1-2-4-16-11-13-24(14-12-16)19-5-3-6-21(23(19)25(29)30)31-18-9-7-17(8-10-18)20(26)15-22(27)28/h3,5-10,16H,2,4,11-15H2,1H3,(H,27,28)
InChIKeyRGSWZRRPKFJQPD-UHFFFAOYSA-N
XLogP5.06
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.47
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-[4-[4-nitro-3-(4-propylpiperidin-1-yl)phenoxy]phenyl]hexan-1-one
CID 10003258
4-[4-[[3-nitro-4-(4-propylpiperidin-1-yl)-2-pyridinyl]oxy]phenyl]butan-2-one
CID 58216406
1-(3-ethoxy-2-nitrophenyl)-N-phenylpiperidin-4-amine
CID 133468927
4-[4-[2-nitro-5-(4-propylpiperidin-1-yl)phenoxy]phenyl]butan-2-one
CID 10070155
1-(4-nitrophenyl)-2-(4-propylpiperidin-1-yl)ethanone
CID 62206811
(3R)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-ol
CID 113423410
4-(3-methoxyphenoxy)-5-nitro-6-(4-propylpiperidin-1-yl)pyrimidine
CID 141107639
4-methyl-2-(4-propylpiperidin-1-yl)benzoic acid
CID 62700990
4-(ethoxymethyl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133413985
2-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]acetic acid
CID 79608394
N-methyl-1-(2-phenoxyphenyl)piperidin-4-amine
CID 43315200
4-[(4-methoxyphenyl)methyl]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133393881

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-nitro-3-(4-propylpiperidin-1-yl)phenoxy]phenyl]-3-oxopropanoic acid?
The IUPAC name of 3-[4-[2-nitro-3-(4-propylpiperidin-1-yl)phenoxy]phenyl]-3-oxopropanoic acid (CID 141107685) is 3-[4-[2-nitro-3-(4-propylpiperidin-1-yl)phenoxy]phenyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-[2-nitro-3-(4-propylpiperidin-1-yl)phenoxy]phenyl]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-[2-nitro-3-(4-propylpiperidin-1-yl)phenoxy]phenyl]-3-oxopropanoic acid is CCCC1CCN(c2cccc(Oc3ccc(C(=O)CC(=O)O)cc3)c2[N+](=O)[O-])CC1.
What is the InChIKey of 3-[4-[2-nitro-3-(4-propylpiperidin-1-yl)phenoxy]phenyl]-3-oxopropanoic acid?
The InChIKey is RGSWZRRPKFJQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-2-4-16-11-13-24(14-12-16)19-5-3-6-21(23(19)25(29)30)31-18-9-7-17(8-10-18)20(26)15-22(27)28/h3,5-10,16H,2,4,11-15H2,1H3,(H,27,28).
What are the key properties of 3-[4-[2-nitro-3-(4-propylpiperidin-1-yl)phenoxy]phenyl]-3-oxopropanoic acid?
3-[4-[2-nitro-3-(4-propylpiperidin-1-yl)phenoxy]phenyl]-3-oxopropanoic acid has a molecular weight of 426.47 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-nitro-3-(4-propylpiperidin-1-yl)phenoxy]phenyl]-3-oxopropanoic acid is sourced from PubChem (CID 141107685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).