[4-[4-amino-2-(trifluoromethyl)benzoyl]oxy-2-(trifluoromethyl)phenyl] 4-amino-3-(trifluoromethyl)benzoate

C23H13F9N2O4 — CID 140896239

IUPAC[4-[4-amino-2-(trifluoromethyl)benzoyl]oxy-2-(trifluoromethyl)phenyl] 4-amino-3-(trifluoromethyl)benzoate
SMILESNc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(N)c(C(F)(F)F)c3)c(C(F)(F)F)c2)c(C(F)(F)F)c1
InChIInChI=1S/C23H13F9N2O4/c24-21(25,26)14-8-11(33)2-4-13(14)20(36)37-12-3-6-18(16(9-12)23(30,31)32)38-19(35)10-1-5-17(34)15(7-10)22(27,28)29/h1-9H,33-34H2
InChIKeyRSZFTUJQIILYBH-UHFFFAOYSA-N
MW552.35 g/mol
LogP6.35
Rot. Bonds4

About [4-[4-amino-2-(trifluoromethyl)benzoyl]oxy-2-(trifluoromethyl)phenyl] 4-amino-3-(trifluoromethyl)benzoate

[4-[4-amino-2-(trifluoromethyl)benzoyl]oxy-2-(trifluoromethyl)phenyl] 4-amino-3-(trifluoromethyl)benzoate (PubChem CID 140896239) has the molecular formula C23H13F9N2O4 and a molecular weight of 552.35 g/mol. Its IUPAC name is [4-[4-amino-2-(trifluoromethyl)benzoyl]oxy-2-(trifluoromethyl)phenyl] 4-amino-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[4-[4-amino-2-(trifluoromethyl)benzoyl]oxy-2-(trifluoromethyl)phenyl] 4-amino-3-(trifluoromethyl)benzoate
PubChem CID140896239
Molecular FormulaC23H13F9N2O4
Molecular Weight552.35 g/mol
Exact Mass552.07
IUPAC Name[4-[4-amino-2-(trifluoromethyl)benzoyl]oxy-2-(trifluoromethyl)phenyl] 4-amino-3-(trifluoromethyl)benzoate
SMILESNc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(N)c(C(F)(F)F)c3)c(C(F)(F)F)c2)c(C(F)(F)F)c1
InChIInChI=1S/C23H13F9N2O4/c24-21(25,26)14-8-11(33)2-4-13(14)20(36)37-12-3-6-18(16(9-12)23(30,31)32)38-19(35)10-1-5-17(34)15(7-10)22(27,28)29/h1-9H,33-34H2
InChIKeyRSZFTUJQIILYBH-UHFFFAOYSA-N
XLogP6.35
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.35
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-amino-3-(4-fluorophenyl)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 57390962
(4-(4-Aminobenzoyl)oxyphenyl) 4-aminobenzoate
CID 323908
(4-Phenoxyphenyl) 4-aminobenzoate
CID 2802704
[2-(2-Hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenyl] 4-aminobenzoate
CID 145993271
(4-Benzoyloxyphenyl) 4-aminobenzoate
CID 323906
1,4-Bis(4-aminobenzoyloxy)triptycene
CID 132276061
Naphthalene-1,4-diyl bis(4-aminobenzoate)
CID 139641188
2,2'-Biphenyldiyl bis(4-aminobenzoate)
CID 6610705
4-[5-[4-Amino-2-(trifluoromethyl)phenyl]furan-2-yl]-3-(trifluoromethyl)aniline
CID 10548176
[4-(2,2,2-trifluoroethoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate
CID 87168688
[4-(trifluoromethoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate
CID 87168854
[4-(4,4,5,5,5-pentafluoropentoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate
CID 87260430

Frequently Asked Questions

What is the IUPAC name of [4-[4-amino-2-(trifluoromethyl)benzoyl]oxy-2-(trifluoromethyl)phenyl] 4-amino-3-(trifluoromethyl)benzoate?
The IUPAC name of [4-[4-amino-2-(trifluoromethyl)benzoyl]oxy-2-(trifluoromethyl)phenyl] 4-amino-3-(trifluoromethyl)benzoate (CID 140896239) is [4-[4-amino-2-(trifluoromethyl)benzoyl]oxy-2-(trifluoromethyl)phenyl] 4-amino-3-(trifluoromethyl)benzoate.
What is the SMILES notation for [4-[4-amino-2-(trifluoromethyl)benzoyl]oxy-2-(trifluoromethyl)phenyl] 4-amino-3-(trifluoromethyl)benzoate?
The canonical SMILES for [4-[4-amino-2-(trifluoromethyl)benzoyl]oxy-2-(trifluoromethyl)phenyl] 4-amino-3-(trifluoromethyl)benzoate is Nc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(N)c(C(F)(F)F)c3)c(C(F)(F)F)c2)c(C(F)(F)F)c1.
What is the InChIKey of [4-[4-amino-2-(trifluoromethyl)benzoyl]oxy-2-(trifluoromethyl)phenyl] 4-amino-3-(trifluoromethyl)benzoate?
The InChIKey is RSZFTUJQIILYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F9N2O4/c24-21(25,26)14-8-11(33)2-4-13(14)20(36)37-12-3-6-18(16(9-12)23(30,31)32)38-19(35)10-1-5-17(34)15(7-10)22(27,28)29/h1-9H,33-34H2.
What are the key properties of [4-[4-amino-2-(trifluoromethyl)benzoyl]oxy-2-(trifluoromethyl)phenyl] 4-amino-3-(trifluoromethyl)benzoate?
[4-[4-amino-2-(trifluoromethyl)benzoyl]oxy-2-(trifluoromethyl)phenyl] 4-amino-3-(trifluoromethyl)benzoate has a molecular weight of 552.35 g/mol, XLogP of 6.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-amino-2-(trifluoromethyl)benzoyl]oxy-2-(trifluoromethyl)phenyl] 4-amino-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 140896239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).