4-[4-[2-nitro-5-(4-propylpiperidin-1-yl)phenoxy]phenyl]butan-2-one

C24H30N2O4 — CID 10070155

IUPAC4-[4-[2-nitro-5-(4-propylpiperidin-1-yl)phenoxy]phenyl]butan-2-one
SMILESCCCC1CCN(c2ccc([N+](=O)[O-])c(Oc3ccc(CCC(C)=O)cc3)c2)CC1
InChIInChI=1S/C24H30N2O4/c1-3-4-19-13-15-25(16-14-19)21-9-12-23(26(28)29)24(17-21)30-22-10-7-20(8-11-22)6-5-18(2)27/h7-12,17,19H,3-6,13-16H2,1-2H3
InChIKeyQTVLQPAOZWHNFH-UHFFFAOYSA-N
MW410.51 g/mol
LogP5.93
Rot. Bonds9

About 4-[4-[2-nitro-5-(4-propylpiperidin-1-yl)phenoxy]phenyl]butan-2-one

4-[4-[2-nitro-5-(4-propylpiperidin-1-yl)phenoxy]phenyl]butan-2-one (PubChem CID 10070155) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is 4-[4-[2-nitro-5-(4-propylpiperidin-1-yl)phenoxy]phenyl]butan-2-one.

Molecular Properties

Compound Name4-[4-[2-nitro-5-(4-propylpiperidin-1-yl)phenoxy]phenyl]butan-2-one
PubChem CID10070155
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name4-[4-[2-nitro-5-(4-propylpiperidin-1-yl)phenoxy]phenyl]butan-2-one
SMILESCCCC1CCN(c2ccc([N+](=O)[O-])c(Oc3ccc(CCC(C)=O)cc3)c2)CC1
InChIInChI=1S/C24H30N2O4/c1-3-4-19-13-15-25(16-14-19)21-9-12-23(26(28)29)24(17-21)30-22-10-7-20(8-11-22)6-5-18(2)27/h7-12,17,19H,3-6,13-16H2,1-2H3
InChIKeyQTVLQPAOZWHNFH-UHFFFAOYSA-N
XLogP5.93
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.93
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'}

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Related Compounds

4-[4-[[3-nitro-4-(4-propylpiperidin-1-yl)-2-pyridinyl]oxy]phenyl]butan-2-one
CID 58216406
[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]methanol
CID 63677507
1-[4-[4-nitro-3-(4-propylpiperidin-1-yl)phenoxy]phenyl]hexan-1-one
CID 10003258
1-(4-nitro-3-propoxyphenyl)piperidin-4-amine
CID 63671337
1-[5-[4-(hydroxymethyl)piperidin-1-yl]-2-nitrophenyl]ethanone
CID 104613497
3-[4-[2-nitro-3-(4-propylpiperidin-1-yl)phenoxy]phenyl]-3-oxopropanoic acid
CID 141107685
1-[4-nitro-5-(4-propylpiperidin-1-yl)thiophen-2-yl]ethanone
CID 115964130
1-[3-(difluoromethoxy)-4-nitrophenyl]piperidine-4-carboxylic acid
CID 120963896
1-[1-(3-ethoxy-4-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 115966605
1-[[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]methyl]-4-methylpiperazine
CID 66710854
1-(4-nitrophenyl)-4-propylazepane
CID 163444919
[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]methanol
CID 47281098

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-nitro-5-(4-propylpiperidin-1-yl)phenoxy]phenyl]butan-2-one?
The IUPAC name of 4-[4-[2-nitro-5-(4-propylpiperidin-1-yl)phenoxy]phenyl]butan-2-one (CID 10070155) is 4-[4-[2-nitro-5-(4-propylpiperidin-1-yl)phenoxy]phenyl]butan-2-one.
What is the SMILES notation for 4-[4-[2-nitro-5-(4-propylpiperidin-1-yl)phenoxy]phenyl]butan-2-one?
The canonical SMILES for 4-[4-[2-nitro-5-(4-propylpiperidin-1-yl)phenoxy]phenyl]butan-2-one is CCCC1CCN(c2ccc([N+](=O)[O-])c(Oc3ccc(CCC(C)=O)cc3)c2)CC1.
What is the InChIKey of 4-[4-[2-nitro-5-(4-propylpiperidin-1-yl)phenoxy]phenyl]butan-2-one?
The InChIKey is QTVLQPAOZWHNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-3-4-19-13-15-25(16-14-19)21-9-12-23(26(28)29)24(17-21)30-22-10-7-20(8-11-22)6-5-18(2)27/h7-12,17,19H,3-6,13-16H2,1-2H3.
What are the key properties of 4-[4-[2-nitro-5-(4-propylpiperidin-1-yl)phenoxy]phenyl]butan-2-one?
4-[4-[2-nitro-5-(4-propylpiperidin-1-yl)phenoxy]phenyl]butan-2-one has a molecular weight of 410.51 g/mol, XLogP of 5.93, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-nitro-5-(4-propylpiperidin-1-yl)phenoxy]phenyl]butan-2-one is sourced from PubChem (CID 10070155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).