[5-[5-[(2,4-dichlorobenzoyl)oxymethyl]-1-phenyltriazol-4-yl]-3-phenyltriazol-4-yl]methyl 2,4-dichlorobenzoate

C32H20Cl4N6O4 — CID 15096182

IUPAC[5-[5-[(2,4-dichlorobenzoyl)oxymethyl]-1-phenyltriazol-4-yl]-3-phenyltriazol-4-yl]methyl 2,4-dichlorobenzoate
SMILESO=C(OCc1c(-c2nnn(-c3ccccc3)c2COC(=O)c2ccc(Cl)cc2Cl)nnn1-c1ccccc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C32H20Cl4N6O4/c33-19-11-13-23(25(35)15-19)31(43)45-17-27-29(37-39-41(27)21-7-3-1-4-8-21)30-28(42(40-38-30)22-9-5-2-6-10-22)18-46-32(44)24-14-12-20(34)16-26(24)36/h1-16H,17-18H2
InChIKeyXSTSQFOCNMUJAU-UHFFFAOYSA-N
MW694.36 g/mol
LogP7.84
Rot. Bonds9

About [5-[5-[(2,4-dichlorobenzoyl)oxymethyl]-1-phenyltriazol-4-yl]-3-phenyltriazol-4-yl]methyl 2,4-dichlorobenzoate

[5-[5-[(2,4-dichlorobenzoyl)oxymethyl]-1-phenyltriazol-4-yl]-3-phenyltriazol-4-yl]methyl 2,4-dichlorobenzoate (PubChem CID 15096182) has the molecular formula C32H20Cl4N6O4 and a molecular weight of 694.36 g/mol. Its IUPAC name is [5-[5-[(2,4-dichlorobenzoyl)oxymethyl]-1-phenyltriazol-4-yl]-3-phenyltriazol-4-yl]methyl 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[5-[5-[(2,4-dichlorobenzoyl)oxymethyl]-1-phenyltriazol-4-yl]-3-phenyltriazol-4-yl]methyl 2,4-dichlorobenzoate
PubChem CID15096182
Molecular FormulaC32H20Cl4N6O4
Molecular Weight694.36 g/mol
Exact Mass692.03
IUPAC Name[5-[5-[(2,4-dichlorobenzoyl)oxymethyl]-1-phenyltriazol-4-yl]-3-phenyltriazol-4-yl]methyl 2,4-dichlorobenzoate
SMILESO=C(OCc1c(-c2nnn(-c3ccccc3)c2COC(=O)c2ccc(Cl)cc2Cl)nnn1-c1ccccc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C32H20Cl4N6O4/c33-19-11-13-23(25(35)15-19)31(43)45-17-27-29(37-39-41(27)21-7-3-1-4-8-21)30-28(42(40-38-30)22-9-5-2-6-10-22)18-46-32(44)24-14-12-20(34)16-26(24)36/h1-16H,17-18H2
InChIKeyXSTSQFOCNMUJAU-UHFFFAOYSA-N
XLogP7.84
TPSA114.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.36
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

[(1S,7S)-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]methyl 2,4-dichlorobenzoate
CID 18313478
[1-(4-chlorophenyl)triazol-4-yl]methyl 2,4-dichlorobenzoate
CID 1475816
(4-chlorophenyl)methyl 2,4-dichlorobenzoate
CID 962047
ethyl 5-[(2,4-dichlorobenzoyl)amino]-1-phenylpyrazole-4-carboxylate
CID 4547350
(4-bromophenyl)methyl 2,4-dichlorobenzoate
CID 1218346
2,4-dichloro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzamide
CID 4750116
(4,5-dichloro-6-oxopyridazin-1-yl)methyl 2,4-dichlorobenzoate
CID 75176335
(1-phenylpyrazol-3-yl) 2,4-dichlorobenzoate
CID 139593811
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate
CID 55476319
(3-methoxycarbonylphenyl)methyl 2,4-dichlorobenzoate
CID 2953632
benzyl 4-chloro-2-phenylmethoxybenzoate
CID 66989997
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dichlorobenzoate
CID 7508273

Frequently Asked Questions

What is the IUPAC name of [5-[5-[(2,4-dichlorobenzoyl)oxymethyl]-1-phenyltriazol-4-yl]-3-phenyltriazol-4-yl]methyl 2,4-dichlorobenzoate?
The IUPAC name of [5-[5-[(2,4-dichlorobenzoyl)oxymethyl]-1-phenyltriazol-4-yl]-3-phenyltriazol-4-yl]methyl 2,4-dichlorobenzoate (CID 15096182) is [5-[5-[(2,4-dichlorobenzoyl)oxymethyl]-1-phenyltriazol-4-yl]-3-phenyltriazol-4-yl]methyl 2,4-dichlorobenzoate.
What is the SMILES notation for [5-[5-[(2,4-dichlorobenzoyl)oxymethyl]-1-phenyltriazol-4-yl]-3-phenyltriazol-4-yl]methyl 2,4-dichlorobenzoate?
The canonical SMILES for [5-[5-[(2,4-dichlorobenzoyl)oxymethyl]-1-phenyltriazol-4-yl]-3-phenyltriazol-4-yl]methyl 2,4-dichlorobenzoate is O=C(OCc1c(-c2nnn(-c3ccccc3)c2COC(=O)c2ccc(Cl)cc2Cl)nnn1-c1ccccc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [5-[5-[(2,4-dichlorobenzoyl)oxymethyl]-1-phenyltriazol-4-yl]-3-phenyltriazol-4-yl]methyl 2,4-dichlorobenzoate?
The InChIKey is XSTSQFOCNMUJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20Cl4N6O4/c33-19-11-13-23(25(35)15-19)31(43)45-17-27-29(37-39-41(27)21-7-3-1-4-8-21)30-28(42(40-38-30)22-9-5-2-6-10-22)18-46-32(44)24-14-12-20(34)16-26(24)36/h1-16H,17-18H2.
What are the key properties of [5-[5-[(2,4-dichlorobenzoyl)oxymethyl]-1-phenyltriazol-4-yl]-3-phenyltriazol-4-yl]methyl 2,4-dichlorobenzoate?
[5-[5-[(2,4-dichlorobenzoyl)oxymethyl]-1-phenyltriazol-4-yl]-3-phenyltriazol-4-yl]methyl 2,4-dichlorobenzoate has a molecular weight of 694.36 g/mol, XLogP of 7.84, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-[(2,4-dichlorobenzoyl)oxymethyl]-1-phenyltriazol-4-yl]-3-phenyltriazol-4-yl]methyl 2,4-dichlorobenzoate is sourced from PubChem (CID 15096182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).