(4-aminophenyl) 4-[4-(2-chlorophenoxy)carbonylphenyl]benzoate

C26H18ClNO4 — CID 68529693

IUPAC(4-aminophenyl) 4-[4-(2-chlorophenoxy)carbonylphenyl]benzoate
SMILESNc1ccc(OC(=O)c2ccc(-c3ccc(C(=O)Oc4ccccc4Cl)cc3)cc2)cc1
InChIInChI=1S/C26H18ClNO4/c27-23-3-1-2-4-24(23)32-26(30)20-11-7-18(8-12-20)17-5-9-19(10-6-17)25(29)31-22-15-13-21(28)14-16-22/h1-16H,28H2
InChIKeyIUCCKKLFJLAGHD-UHFFFAOYSA-N
MW443.89 g/mol
LogP6.03
Rot. Bonds5

About (4-aminophenyl) 4-[4-(2-chlorophenoxy)carbonylphenyl]benzoate

(4-aminophenyl) 4-[4-(2-chlorophenoxy)carbonylphenyl]benzoate (PubChem CID 68529693) has the molecular formula C26H18ClNO4 and a molecular weight of 443.89 g/mol. Its IUPAC name is (4-aminophenyl) 4-[4-(2-chlorophenoxy)carbonylphenyl]benzoate.

Molecular Properties

Compound Name(4-aminophenyl) 4-[4-(2-chlorophenoxy)carbonylphenyl]benzoate
PubChem CID68529693
Molecular FormulaC26H18ClNO4
Molecular Weight443.89 g/mol
Exact Mass443.09
IUPAC Name(4-aminophenyl) 4-[4-(2-chlorophenoxy)carbonylphenyl]benzoate
SMILESNc1ccc(OC(=O)c2ccc(-c3ccc(C(=O)Oc4ccccc4Cl)cc3)cc2)cc1
InChIInChI=1S/C26H18ClNO4/c27-23-3-1-2-4-24(23)32-26(30)20-11-7-18(8-12-20)17-5-9-19(10-6-17)25(29)31-22-15-13-21(28)14-16-22/h1-16H,28H2
InChIKeyIUCCKKLFJLAGHD-UHFFFAOYSA-N
XLogP6.03
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.89
LogP ≤ 56.03
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-(2,4-dichlorophenoxy)carbonylphenyl]benzoate
CID 68526564
phenyl 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
CID 68524918
[4-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate;4-(4-aminophenoxy)aniline;4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline
CID 167612006
(4-aminophenyl) 4-(4-hydroxyphenyl)benzoate
CID 54018499
(4-methylphenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
CID 59193574
(2-chlorophenyl) 4-bromobenzoate
CID 530842
4-O-(2-chlorophenyl) 1-O-ethyl benzene-1,4-dicarboxylate
CID 22994694
(4-aminonaphthalen-1-yl) 4-aminobenzoate;(4-aminophenyl) 4-aminobenzoate
CID 162060432
(2-chlorophenyl) 4-ethylbenzoate
CID 583746
4-[4-(4-aminophenoxy)carbonylbenzoyl]oxybenzoic acid
CID 163886316
(4-amino-3-chlorophenyl) 4-aminobenzoate
CID 23318660
(2-chlorophenyl) 4-(methylsulfonylmethyl)benzoate
CID 26096675

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl) 4-[4-(2-chlorophenoxy)carbonylphenyl]benzoate?
The IUPAC name of (4-aminophenyl) 4-[4-(2-chlorophenoxy)carbonylphenyl]benzoate (CID 68529693) is (4-aminophenyl) 4-[4-(2-chlorophenoxy)carbonylphenyl]benzoate.
What is the SMILES notation for (4-aminophenyl) 4-[4-(2-chlorophenoxy)carbonylphenyl]benzoate?
The canonical SMILES for (4-aminophenyl) 4-[4-(2-chlorophenoxy)carbonylphenyl]benzoate is Nc1ccc(OC(=O)c2ccc(-c3ccc(C(=O)Oc4ccccc4Cl)cc3)cc2)cc1.
What is the InChIKey of (4-aminophenyl) 4-[4-(2-chlorophenoxy)carbonylphenyl]benzoate?
The InChIKey is IUCCKKLFJLAGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClNO4/c27-23-3-1-2-4-24(23)32-26(30)20-11-7-18(8-12-20)17-5-9-19(10-6-17)25(29)31-22-15-13-21(28)14-16-22/h1-16H,28H2.
What are the key properties of (4-aminophenyl) 4-[4-(2-chlorophenoxy)carbonylphenyl]benzoate?
(4-aminophenyl) 4-[4-(2-chlorophenoxy)carbonylphenyl]benzoate has a molecular weight of 443.89 g/mol, XLogP of 6.03, 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-chlorophenoxy)carbonylphenyl]benzoate is sourced from PubChem (CID 68529693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).