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

C24H31ClN2O4 — CID 3511506

IUPACN-(4-chloro-3-nitrophenyl)-2-(2,4-dipentylphenoxy)acetamide
SMILESCCCCCc1ccc(OCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c(CCCCC)c1
InChIInChI=1S/C24H31ClN2O4/c1-3-5-7-9-18-11-14-23(19(15-18)10-8-6-4-2)31-17-24(28)26-20-12-13-21(25)22(16-20)27(29)30/h11-16H,3-10,17H2,1-2H3,(H,26,28)
InChIKeyJYNVWEQMYMSECQ-UHFFFAOYSA-N
MW446.98 g/mol
LogP6.73
Rot. Bonds13

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

N-(4-chloro-3-nitrophenyl)-2-(2,4-dipentylphenoxy)acetamide (PubChem CID 3511506) has the molecular formula C24H31ClN2O4 and a molecular weight of 446.98 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-2-(2,4-dipentylphenoxy)acetamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-2-(2,4-dipentylphenoxy)acetamide
PubChem CID3511506
Molecular FormulaC24H31ClN2O4
Molecular Weight446.98 g/mol
Exact Mass446.20
IUPAC NameN-(4-chloro-3-nitrophenyl)-2-(2,4-dipentylphenoxy)acetamide
SMILESCCCCCc1ccc(OCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c(CCCCC)c1
InChIInChI=1S/C24H31ClN2O4/c1-3-5-7-9-18-11-14-23(19(15-18)10-8-6-4-2)31-17-24(28)26-20-12-13-21(25)22(16-20)27(29)30/h11-16H,3-10,17H2,1-2H3,(H,26,28)
InChIKeyJYNVWEQMYMSECQ-UHFFFAOYSA-N
XLogP6.73
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.98
LogP ≤ 56.73
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)propanamide
CID 101326817
2-(4-bromo-2-ethylphenoxy)-N-(4-chloro-3-nitrophenyl)acetamide
CID 19202492
N-(4-chloro-3-nitrophenyl)-2-(4-propylphenoxy)acetamide
CID 19173108
4-[2,4-bis(2,2-dimethylpropyl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide
CID 4068297
2-(2-bromo-4-methylphenoxy)-N-(4-chloro-3-nitrophenyl)acetamide
CID 1185944
methyl 2-[4-[2-(4-chloro-3-nitroanilino)-2-oxoethoxy]phenyl]acetate
CID 7695259
2-(2-acetamido-5-acetylphenoxy)-N-(4-chloro-3-nitrophenyl)acetamide
CID 24534004
N-(4-chloro-3-nitrophenyl)-2-(2-prop-2-enylphenoxy)acetamide
CID 19237257
N-(4-chloro-3-nitrophenyl)-4-(4-propylphenoxy)butanamide
CID 19191422
N-(4-chloro-3-nitrophenyl)-2-(4-iodophenoxy)acetamide
CID 35987063
2-(4-chloro-2-tetradecylphenoxy)-N-[4-[(4-nitrophenyl)sulfinimidoyl]phenyl]acetamide
CID 88775255
N-(4-chloro-3-nitrophenyl)-2-(2-methoxyethoxy)acetamide
CID 103606725

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-2-(2,4-dipentylphenoxy)acetamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-2-(2,4-dipentylphenoxy)acetamide (CID 3511506) is N-(4-chloro-3-nitrophenyl)-2-(2,4-dipentylphenoxy)acetamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-2-(2,4-dipentylphenoxy)acetamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-2-(2,4-dipentylphenoxy)acetamide is CCCCCc1ccc(OCC(=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)acetamide?
The InChIKey is JYNVWEQMYMSECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O4/c1-3-5-7-9-18-11-14-23(19(15-18)10-8-6-4-2)31-17-24(28)26-20-12-13-21(25)22(16-20)27(29)30/h11-16H,3-10,17H2,1-2H3,(H,26,28).
What are the key properties of N-(4-chloro-3-nitrophenyl)-2-(2,4-dipentylphenoxy)acetamide?
N-(4-chloro-3-nitrophenyl)-2-(2,4-dipentylphenoxy)acetamide has a molecular weight of 446.98 g/mol, XLogP of 6.73, 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)acetamide is sourced from PubChem (CID 3511506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).