pentyl 4-[[2-(2,4-dichlorophenoxy)acetyl]amino]benzoate

C20H21Cl2NO4 — CID 19169101

IUPACpentyl 4-[[2-(2,4-dichlorophenoxy)acetyl]amino]benzoate
SMILESCCCCCOC(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H21Cl2NO4/c1-2-3-4-11-26-20(25)14-5-8-16(9-6-14)23-19(24)13-27-18-10-7-15(21)12-17(18)22/h5-10,12H,2-4,11,13H2,1H3,(H,23,24)
InChIKeySIIXGVMDERYWSB-UHFFFAOYSA-N
MW410.30 g/mol
LogP5.36
Rot. Bonds9

About pentyl 4-[[2-(2,4-dichlorophenoxy)acetyl]amino]benzoate

pentyl 4-[[2-(2,4-dichlorophenoxy)acetyl]amino]benzoate (PubChem CID 19169101) has the molecular formula C20H21Cl2NO4 and a molecular weight of 410.30 g/mol. Its IUPAC name is pentyl 4-[[2-(2,4-dichlorophenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Namepentyl 4-[[2-(2,4-dichlorophenoxy)acetyl]amino]benzoate
PubChem CID19169101
Molecular FormulaC20H21Cl2NO4
Molecular Weight410.30 g/mol
Exact Mass409.08
IUPAC Namepentyl 4-[[2-(2,4-dichlorophenoxy)acetyl]amino]benzoate
SMILESCCCCCOC(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H21Cl2NO4/c1-2-3-4-11-26-20(25)14-5-8-16(9-6-14)23-19(24)13-27-18-10-7-15(21)12-17(18)22/h5-10,12H,2-4,11,13H2,1H3,(H,23,24)
InChIKeySIIXGVMDERYWSB-UHFFFAOYSA-N
XLogP5.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.30
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

propyl 4-[[2-(2,5-dichlorophenoxy)acetyl]amino]benzoate
CID 7185050
hexyl 4-[[2-(3-chlorophenoxy)acetyl]amino]benzoate
CID 19165925
hexyl 4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoate
CID 19170367
butyl 4-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate
CID 19188471
2-methoxyethyl 4-[[2-(2,5-dichlorophenoxy)acetyl]amino]benzoate
CID 19169315
ethyl 4-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]benzoate
CID 5254135
N-(4-acetamidophenyl)-2-(2,4-dichlorophenoxy)acetamide
CID 1039828
N-[4-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]pentanamide
CID 4926287
pentyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzoate
CID 19169104
N-[3-[[2-(2,4-dichlorophenoxy)acetyl]amino]phenyl]hexanamide
CID 26161184
hexadecyl 2-(2,4-dichlorophenoxy)acetate
CID 154124758
dodecyl 2-(2,4-dichlorophenoxy)acetate
CID 6454472

Frequently Asked Questions

What is the IUPAC name of pentyl 4-[[2-(2,4-dichlorophenoxy)acetyl]amino]benzoate?
The IUPAC name of pentyl 4-[[2-(2,4-dichlorophenoxy)acetyl]amino]benzoate (CID 19169101) is pentyl 4-[[2-(2,4-dichlorophenoxy)acetyl]amino]benzoate.
What is the SMILES notation for pentyl 4-[[2-(2,4-dichlorophenoxy)acetyl]amino]benzoate?
The canonical SMILES for pentyl 4-[[2-(2,4-dichlorophenoxy)acetyl]amino]benzoate is CCCCCOC(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of pentyl 4-[[2-(2,4-dichlorophenoxy)acetyl]amino]benzoate?
The InChIKey is SIIXGVMDERYWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO4/c1-2-3-4-11-26-20(25)14-5-8-16(9-6-14)23-19(24)13-27-18-10-7-15(21)12-17(18)22/h5-10,12H,2-4,11,13H2,1H3,(H,23,24).
What are the key properties of pentyl 4-[[2-(2,4-dichlorophenoxy)acetyl]amino]benzoate?
pentyl 4-[[2-(2,4-dichlorophenoxy)acetyl]amino]benzoate has a molecular weight of 410.30 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-[[2-(2,4-dichlorophenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 19169101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).