(4-aminophenyl) 4-[4-(2,4-dichlorophenoxy)carbonylphenyl]benzoate

C26H17Cl2NO4 — CID 68526564

IUPAC(4-aminophenyl) 4-[4-(2,4-dichlorophenoxy)carbonylphenyl]benzoate
SMILESNc1ccc(OC(=O)c2ccc(-c3ccc(C(=O)Oc4ccc(Cl)cc4Cl)cc3)cc2)cc1
InChIInChI=1S/C26H17Cl2NO4/c27-20-9-14-24(23(28)15-20)33-26(31)19-7-3-17(4-8-19)16-1-5-18(6-2-16)25(30)32-22-12-10-21(29)11-13-22/h1-15H,29H2
InChIKeyGPQFUVJOAZVMCB-UHFFFAOYSA-N
MW478.33 g/mol
LogP6.68
Rot. Bonds5

About (4-aminophenyl) 4-[4-(2,4-dichlorophenoxy)carbonylphenyl]benzoate

(4-aminophenyl) 4-[4-(2,4-dichlorophenoxy)carbonylphenyl]benzoate (PubChem CID 68526564) has the molecular formula C26H17Cl2NO4 and a molecular weight of 478.33 g/mol. Its IUPAC name is (4-aminophenyl) 4-[4-(2,4-dichlorophenoxy)carbonylphenyl]benzoate.

Molecular Properties

Compound Name(4-aminophenyl) 4-[4-(2,4-dichlorophenoxy)carbonylphenyl]benzoate
PubChem CID68526564
Molecular FormulaC26H17Cl2NO4
Molecular Weight478.33 g/mol
Exact Mass477.05
IUPAC Name(4-aminophenyl) 4-[4-(2,4-dichlorophenoxy)carbonylphenyl]benzoate
SMILESNc1ccc(OC(=O)c2ccc(-c3ccc(C(=O)Oc4ccc(Cl)cc4Cl)cc3)cc2)cc1
InChIInChI=1S/C26H17Cl2NO4/c27-20-9-14-24(23(28)15-20)33-26(31)19-7-3-17(4-8-19)16-1-5-18(6-2-16)25(30)32-22-12-10-21(29)11-13-22/h1-15H,29H2
InChIKeyGPQFUVJOAZVMCB-UHFFFAOYSA-N
XLogP6.68
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.33
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-aminophenyl) 4-[4-(2-chlorophenoxy)carbonylphenyl]benzoate
CID 68529693
[4-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate;4-(4-aminophenoxy)aniline;4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline
CID 167612006
(4-methylphenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
CID 59193574
(4-aminophenyl) 4-(4-hydroxyphenyl)benzoate
CID 54018499
phenyl 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
CID 68524918
(2,4-dichlorophenyl) 4-(2-methoxyethoxy)benzoate
CID 23012898
(4-methoxyphenyl) 3-chloro-4-(4-methoxybenzoyl)oxybenzoate
CID 118425827
[3-chloro-4-(4-hydroxybenzoyl)oxyphenyl] 4-hydroxybenzoate
CID 58982807
(4-amino-3-chlorophenyl) 4-aminobenzoate
CID 23318660
[3-chloro-4-(4-methoxybenzoyl)oxyphenyl] 4-methoxybenzoate
CID 90331687
(2,4-dichlorophenyl) 3-chlorobenzoate
CID 23011226
4-[4-(4-aminophenoxy)carbonylbenzoyl]oxybenzoic acid
CID 163886316

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl) 4-[4-(2,4-dichlorophenoxy)carbonylphenyl]benzoate?
The IUPAC name of (4-aminophenyl) 4-[4-(2,4-dichlorophenoxy)carbonylphenyl]benzoate (CID 68526564) is (4-aminophenyl) 4-[4-(2,4-dichlorophenoxy)carbonylphenyl]benzoate.
What is the SMILES notation for (4-aminophenyl) 4-[4-(2,4-dichlorophenoxy)carbonylphenyl]benzoate?
The canonical SMILES for (4-aminophenyl) 4-[4-(2,4-dichlorophenoxy)carbonylphenyl]benzoate is Nc1ccc(OC(=O)c2ccc(-c3ccc(C(=O)Oc4ccc(Cl)cc4Cl)cc3)cc2)cc1.
What is the InChIKey of (4-aminophenyl) 4-[4-(2,4-dichlorophenoxy)carbonylphenyl]benzoate?
The InChIKey is GPQFUVJOAZVMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl2NO4/c27-20-9-14-24(23(28)15-20)33-26(31)19-7-3-17(4-8-19)16-1-5-18(6-2-16)25(30)32-22-12-10-21(29)11-13-22/h1-15H,29H2.
What are the key properties of (4-aminophenyl) 4-[4-(2,4-dichlorophenoxy)carbonylphenyl]benzoate?
(4-aminophenyl) 4-[4-(2,4-dichlorophenoxy)carbonylphenyl]benzoate has a molecular weight of 478.33 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl) 4-[4-(2,4-dichlorophenoxy)carbonylphenyl]benzoate is sourced from PubChem (CID 68526564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).