N-(4-chloro-3-nitrophenyl)-2-(2,4-dipentylphenoxy)propanamide

C25H33ClN2O4 — CID 101326817

IUPACN-(4-chloro-3-nitrophenyl)-2-(2,4-dipentylphenoxy)propanamide
SMILESCCCCCc1ccc(OC(C)C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c(CCCCC)c1
InChIInChI=1S/C25H33ClN2O4/c1-4-6-8-10-19-12-15-24(20(16-19)11-9-7-5-2)32-18(3)25(29)27-21-13-14-22(26)23(17-21)28(30)31/h12-18H,4-11H2,1-3H3,(H,27,29)
InChIKeyQJZOLOKMOBDXTI-UHFFFAOYSA-N
MW461.00 g/mol
LogP7.12
Rot. Bonds13

About N-(4-chloro-3-nitrophenyl)-2-(2,4-dipentylphenoxy)propanamide

N-(4-chloro-3-nitrophenyl)-2-(2,4-dipentylphenoxy)propanamide (PubChem CID 101326817) has the molecular formula C25H33ClN2O4 and a molecular weight of 461.00 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-2-(2,4-dipentylphenoxy)propanamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-2-(2,4-dipentylphenoxy)propanamide
PubChem CID101326817
Molecular FormulaC25H33ClN2O4
Molecular Weight461.00 g/mol
Exact Mass460.21
IUPAC NameN-(4-chloro-3-nitrophenyl)-2-(2,4-dipentylphenoxy)propanamide
SMILESCCCCCc1ccc(OC(C)C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c(CCCCC)c1
InChIInChI=1S/C25H33ClN2O4/c1-4-6-8-10-19-12-15-24(20(16-19)11-9-7-5-2)32-18(3)25(29)27-21-13-14-22(26)23(17-21)28(30)31/h12-18H,4-11H2,1-3H3,(H,27,29)
InChIKeyQJZOLOKMOBDXTI-UHFFFAOYSA-N
XLogP7.12
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.00
LogP ≤ 57.12
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-(4-chloro-3-nitrophenyl)-2-(2,4-dipentylphenoxy)acetamide
CID 3511506
(2S)-2-[2-[(2R)-butan-2-yl]phenoxy]-N-(4-chloro-3-nitrophenyl)propanamide
CID 41251835
N-(4-chloro-3-nitrophenyl)-2-(3-chlorophenoxy)propanamide
CID 5206007
2-amino-N-(4-chloro-3-nitrophenyl)propanamide
CID 43708462
(2R)-2-(3-bromophenoxy)-N-(4-chloro-3-nitrophenyl)propanamide
CID 1177889
2-(2-chloro-4-fluorophenoxy)-N-(4-fluoro-3-nitrophenyl)propanamide
CID 78760052
(2R)-2-(4-chloro-2-methylphenoxy)-N-(4-fluoro-3-nitrophenyl)propanamide
CID 1293039
N-(4-butylphenyl)-4-chloro-3-nitrobenzamide
CID 3453151
N-(4-chloro-3-nitrophenyl)-2-methyl-3-(methylamino)propanamide
CID 79195599
4-[2,4-bis(2,2-dimethylpropyl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide
CID 4068297
(2S)-N-(4-acetamidophenyl)-2-(4-chloro-2-nitrophenoxy)propanamide
CID 7979689
N-(4-butyl-3-nitrophenyl)acetamide
CID 71393805

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-2-(2,4-dipentylphenoxy)propanamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-2-(2,4-dipentylphenoxy)propanamide (CID 101326817) is N-(4-chloro-3-nitrophenyl)-2-(2,4-dipentylphenoxy)propanamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-2-(2,4-dipentylphenoxy)propanamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-2-(2,4-dipentylphenoxy)propanamide is CCCCCc1ccc(OC(C)C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c(CCCCC)c1.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-2-(2,4-dipentylphenoxy)propanamide?
The InChIKey is QJZOLOKMOBDXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O4/c1-4-6-8-10-19-12-15-24(20(16-19)11-9-7-5-2)32-18(3)25(29)27-21-13-14-22(26)23(17-21)28(30)31/h12-18H,4-11H2,1-3H3,(H,27,29).
What are the key properties of N-(4-chloro-3-nitrophenyl)-2-(2,4-dipentylphenoxy)propanamide?
N-(4-chloro-3-nitrophenyl)-2-(2,4-dipentylphenoxy)propanamide has a molecular weight of 461.00 g/mol, XLogP of 7.12, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-2-(2,4-dipentylphenoxy)propanamide is sourced from PubChem (CID 101326817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).