(4-methylphenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate

C27H21NO4 — CID 59193574

IUPAC(4-methylphenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
SMILESCc1ccc(OC(=O)c2ccc(-c3ccc(C(=O)Oc4ccc(N)cc4)cc3)cc2)cc1
InChIInChI=1S/C27H21NO4/c1-18-2-14-24(15-3-18)31-26(29)21-8-4-19(5-9-21)20-6-10-22(11-7-20)27(30)32-25-16-12-23(28)13-17-25/h2-17H,28H2,1H3
InChIKeyWJCJDFLWJRRYPO-UHFFFAOYSA-N
MW423.47 g/mol
LogP5.68
Rot. Bonds5

About (4-methylphenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate

(4-methylphenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate (PubChem CID 59193574) has the molecular formula C27H21NO4 and a molecular weight of 423.47 g/mol. Its IUPAC name is (4-methylphenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate.

Molecular Properties

Compound Name(4-methylphenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
PubChem CID59193574
Molecular FormulaC27H21NO4
Molecular Weight423.47 g/mol
Exact Mass423.15
IUPAC Name(4-methylphenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
SMILESCc1ccc(OC(=O)c2ccc(-c3ccc(C(=O)Oc4ccc(N)cc4)cc3)cc2)cc1
InChIInChI=1S/C27H21NO4/c1-18-2-14-24(15-3-18)31-26(29)21-8-4-19(5-9-21)20-6-10-22(11-7-20)27(30)32-25-16-12-23(28)13-17-25/h2-17H,28H2,1H3
InChIKeyWJCJDFLWJRRYPO-UHFFFAOYSA-N
XLogP5.68
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.47
LogP ≤ 55.68
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-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
[4-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate;4-(4-aminophenoxy)aniline;4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline
CID 167612006
[4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate
CID 162123993
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
(4-aminophenyl) 4-(4-hydroxyphenyl)benzoate
CID 54018499
phenyl 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
CID 68524918
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 59024973
[4-(4-methylphenyl)phenyl] 4-tert-butylbenzoate
CID 19171847
4-[4-(4-aminophenoxy)carbonylbenzoyl]oxybenzoic acid
CID 163886316
(4-methylphenyl) 4-propan-2-ylbenzoate
CID 1406523

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate?
The IUPAC name of (4-methylphenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate (CID 59193574) is (4-methylphenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate.
What is the SMILES notation for (4-methylphenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate?
The canonical SMILES for (4-methylphenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate is Cc1ccc(OC(=O)c2ccc(-c3ccc(C(=O)Oc4ccc(N)cc4)cc3)cc2)cc1.
What is the InChIKey of (4-methylphenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate?
The InChIKey is WJCJDFLWJRRYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO4/c1-18-2-14-24(15-3-18)31-26(29)21-8-4-19(5-9-21)20-6-10-22(11-7-20)27(30)32-25-16-12-23(28)13-17-25/h2-17H,28H2,1H3.
What are the key properties of (4-methylphenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate?
(4-methylphenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate has a molecular weight of 423.47 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate is sourced from PubChem (CID 59193574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).