[3-[1,4,4-tris[3-[[2-(2-chlorophenyl)acetyl]oxymethyl]phenyl]butyl]phenyl]methyl 2-(2-chlorophenyl)acetate

C64H54Cl4O8 — CID 87352521

IUPAC[3-[1,4,4-tris[3-[[2-(2-chlorophenyl)acetyl]oxymethyl]phenyl]butyl]phenyl]methyl 2-(2-chlorophenyl)acetate
SMILESO=C(Cc1ccccc1Cl)OCc1cccc(C(CCC(c2cccc(COC(=O)Cc3ccccc3Cl)c2)c2cccc(COC(=O)Cc3ccccc3Cl)c2)c2cccc(COC(=O)Cc3ccccc3Cl)c2)c1
InChIInChI=1S/C64H54Cl4O8/c65-57-25-5-1-17-51(57)35-61(69)73-39-43-13-9-21-47(31-43)55(48-22-10-14-44(32-48)40-74-62(70)36-52-18-2-6-26-58(52)66)29-30-56(49-23-11-15-45(33-49)41-75-63(71)37-53-19-3-7-27-59(53)67)50-24-12-16-46(34-50)42-76-64(72)38-54-20-4-8-28-60(54)68/h1-28,31-34,55-56H,29-30,35-42H2
InChIKeyQGRYFNTZRXGCQG-UHFFFAOYSA-N
MW1092.94 g/mol
LogP15.19
Rot. Bonds23

About [3-[1,4,4-tris[3-[[2-(2-chlorophenyl)acetyl]oxymethyl]phenyl]butyl]phenyl]methyl 2-(2-chlorophenyl)acetate

[3-[1,4,4-tris[3-[[2-(2-chlorophenyl)acetyl]oxymethyl]phenyl]butyl]phenyl]methyl 2-(2-chlorophenyl)acetate (PubChem CID 87352521) has the molecular formula C64H54Cl4O8 and a molecular weight of 1092.94 g/mol. Its IUPAC name is [3-[1,4,4-tris[3-[[2-(2-chlorophenyl)acetyl]oxymethyl]phenyl]butyl]phenyl]methyl 2-(2-chlorophenyl)acetate.

Molecular Properties

Compound Name[3-[1,4,4-tris[3-[[2-(2-chlorophenyl)acetyl]oxymethyl]phenyl]butyl]phenyl]methyl 2-(2-chlorophenyl)acetate
PubChem CID87352521
Molecular FormulaC64H54Cl4O8
Molecular Weight1092.94 g/mol
Exact Mass1090.26
IUPAC Name[3-[1,4,4-tris[3-[[2-(2-chlorophenyl)acetyl]oxymethyl]phenyl]butyl]phenyl]methyl 2-(2-chlorophenyl)acetate
SMILESO=C(Cc1ccccc1Cl)OCc1cccc(C(CCC(c2cccc(COC(=O)Cc3ccccc3Cl)c2)c2cccc(COC(=O)Cc3ccccc3Cl)c2)c2cccc(COC(=O)Cc3ccccc3Cl)c2)c1
InChIInChI=1S/C64H54Cl4O8/c65-57-25-5-1-17-51(57)35-61(69)73-39-43-13-9-21-47(31-43)55(48-22-10-14-44(32-48)40-74-62(70)36-52-18-2-6-26-58(52)66)29-30-56(49-23-11-15-45(33-49)41-75-63(71)37-53-19-3-7-27-59(53)67)50-24-12-16-46(34-50)42-76-64(72)38-54-20-4-8-28-60(54)68/h1-28,31-34,55-56H,29-30,35-42H2
InChIKeyQGRYFNTZRXGCQG-UHFFFAOYSA-N
XLogP15.19
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001092.94
LogP ≤ 515.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[2,3,4-tris[[2-(2-chlorophenyl)acetyl]oxymethyl]phenyl]methyl 2-(2-chlorophenyl)acetate
CID 141296631
2-chloroethyl 2-(2-chlorophenyl)acetate
CID 176908956
benzyl 2-[4-(2,6-dichloroanilino)thiophen-3-yl]acetate
CID 57287670
benzyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate
CID 18515070
(2-chlorophenyl)methyl 2-aminoacetate
CID 54593146
(3-nitrophenyl)methyl 2-(2,4-dichlorophenyl)acetate
CID 4165580
3-O-benzyl 1-O-(4,4-diphenylbutyl) propanedioate
CID 175176228
benzyl (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7198296
benzyl 4-amino-5-(benzhydrylamino)-5-oxopentanoate
CID 15692489
benzyl 3-hydroxy-3-phenylpropanoate
CID 15466820
[3-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)phenyl]methyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 66730174
[2-[benzyl(ethyl)amino]-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 71822913

Frequently Asked Questions

What is the IUPAC name of [3-[1,4,4-tris[3-[[2-(2-chlorophenyl)acetyl]oxymethyl]phenyl]butyl]phenyl]methyl 2-(2-chlorophenyl)acetate?
The IUPAC name of [3-[1,4,4-tris[3-[[2-(2-chlorophenyl)acetyl]oxymethyl]phenyl]butyl]phenyl]methyl 2-(2-chlorophenyl)acetate (CID 87352521) is [3-[1,4,4-tris[3-[[2-(2-chlorophenyl)acetyl]oxymethyl]phenyl]butyl]phenyl]methyl 2-(2-chlorophenyl)acetate.
What is the SMILES notation for [3-[1,4,4-tris[3-[[2-(2-chlorophenyl)acetyl]oxymethyl]phenyl]butyl]phenyl]methyl 2-(2-chlorophenyl)acetate?
The canonical SMILES for [3-[1,4,4-tris[3-[[2-(2-chlorophenyl)acetyl]oxymethyl]phenyl]butyl]phenyl]methyl 2-(2-chlorophenyl)acetate is O=C(Cc1ccccc1Cl)OCc1cccc(C(CCC(c2cccc(COC(=O)Cc3ccccc3Cl)c2)c2cccc(COC(=O)Cc3ccccc3Cl)c2)c2cccc(COC(=O)Cc3ccccc3Cl)c2)c1.
What is the InChIKey of [3-[1,4,4-tris[3-[[2-(2-chlorophenyl)acetyl]oxymethyl]phenyl]butyl]phenyl]methyl 2-(2-chlorophenyl)acetate?
The InChIKey is QGRYFNTZRXGCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H54Cl4O8/c65-57-25-5-1-17-51(57)35-61(69)73-39-43-13-9-21-47(31-43)55(48-22-10-14-44(32-48)40-74-62(70)36-52-18-2-6-26-58(52)66)29-30-56(49-23-11-15-45(33-49)41-75-63(71)37-53-19-3-7-27-59(53)67)50-24-12-16-46(34-50)42-76-64(72)38-54-20-4-8-28-60(54)68/h1-28,31-34,55-56H,29-30,35-42H2.
What are the key properties of [3-[1,4,4-tris[3-[[2-(2-chlorophenyl)acetyl]oxymethyl]phenyl]butyl]phenyl]methyl 2-(2-chlorophenyl)acetate?
[3-[1,4,4-tris[3-[[2-(2-chlorophenyl)acetyl]oxymethyl]phenyl]butyl]phenyl]methyl 2-(2-chlorophenyl)acetate has a molecular weight of 1092.94 g/mol, XLogP of 15.19, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1,4,4-tris[3-[[2-(2-chlorophenyl)acetyl]oxymethyl]phenyl]butyl]phenyl]methyl 2-(2-chlorophenyl)acetate is sourced from PubChem (CID 87352521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).