(4-chlorophenyl) 4-[[4-(4-methoxyanilino)-4-oxobutanoyl]oxymethyl]benzoate

C25H22ClNO6 — CID 1262854

IUPAC(4-chlorophenyl) 4-[[4-(4-methoxyanilino)-4-oxobutanoyl]oxymethyl]benzoate
SMILESCOc1ccc(NC(=O)CCC(=O)OCc2ccc(C(=O)Oc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C25H22ClNO6/c1-31-21-12-8-20(9-13-21)27-23(28)14-15-24(29)32-16-17-2-4-18(5-3-17)25(30)33-22-10-6-19(26)7-11-22/h2-13H,14-16H2,1H3,(H,27,28)
InChIKeyFYHWPDIRBWQUGK-UHFFFAOYSA-N
MW467.91 g/mol
LogP5.03
Rot. Bonds9

About (4-chlorophenyl) 4-[[4-(4-methoxyanilino)-4-oxobutanoyl]oxymethyl]benzoate

(4-chlorophenyl) 4-[[4-(4-methoxyanilino)-4-oxobutanoyl]oxymethyl]benzoate (PubChem CID 1262854) has the molecular formula C25H22ClNO6 and a molecular weight of 467.91 g/mol. Its IUPAC name is (4-chlorophenyl) 4-[[4-(4-methoxyanilino)-4-oxobutanoyl]oxymethyl]benzoate.

Molecular Properties

Compound Name(4-chlorophenyl) 4-[[4-(4-methoxyanilino)-4-oxobutanoyl]oxymethyl]benzoate
PubChem CID1262854
Molecular FormulaC25H22ClNO6
Molecular Weight467.91 g/mol
Exact Mass467.11
IUPAC Name(4-chlorophenyl) 4-[[4-(4-methoxyanilino)-4-oxobutanoyl]oxymethyl]benzoate
SMILESCOc1ccc(NC(=O)CCC(=O)OCc2ccc(C(=O)Oc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C25H22ClNO6/c1-31-21-12-8-20(9-13-21)27-23(28)14-15-24(29)32-16-17-2-4-18(5-3-17)25(30)33-22-10-6-19(26)7-11-22/h2-13H,14-16H2,1H3,(H,27,28)
InChIKeyFYHWPDIRBWQUGK-UHFFFAOYSA-N
XLogP5.03
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.91
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 4-[[4-(4-methoxyanilino)-4-oxobutanoyl]oxymethyl]benzoate?
The IUPAC name of (4-chlorophenyl) 4-[[4-(4-methoxyanilino)-4-oxobutanoyl]oxymethyl]benzoate (CID 1262854) is (4-chlorophenyl) 4-[[4-(4-methoxyanilino)-4-oxobutanoyl]oxymethyl]benzoate.
What is the SMILES notation for (4-chlorophenyl) 4-[[4-(4-methoxyanilino)-4-oxobutanoyl]oxymethyl]benzoate?
The canonical SMILES for (4-chlorophenyl) 4-[[4-(4-methoxyanilino)-4-oxobutanoyl]oxymethyl]benzoate is COc1ccc(NC(=O)CCC(=O)OCc2ccc(C(=O)Oc3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of (4-chlorophenyl) 4-[[4-(4-methoxyanilino)-4-oxobutanoyl]oxymethyl]benzoate?
The InChIKey is FYHWPDIRBWQUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO6/c1-31-21-12-8-20(9-13-21)27-23(28)14-15-24(29)32-16-17-2-4-18(5-3-17)25(30)33-22-10-6-19(26)7-11-22/h2-13H,14-16H2,1H3,(H,27,28).
What are the key properties of (4-chlorophenyl) 4-[[4-(4-methoxyanilino)-4-oxobutanoyl]oxymethyl]benzoate?
(4-chlorophenyl) 4-[[4-(4-methoxyanilino)-4-oxobutanoyl]oxymethyl]benzoate has a molecular weight of 467.91 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 4-[[4-(4-methoxyanilino)-4-oxobutanoyl]oxymethyl]benzoate is sourced from PubChem (CID 1262854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).