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

C42H34Cl4O8 — CID 141296631

IUPAC[2,3,4-tris[[2-(2-chlorophenyl)acetyl]oxymethyl]phenyl]methyl 2-(2-chlorophenyl)acetate
SMILESO=C(Cc1ccccc1Cl)OCc1ccc(COC(=O)Cc2ccccc2Cl)c(COC(=O)Cc2ccccc2Cl)c1COC(=O)Cc1ccccc1Cl
InChIInChI=1S/C42H34Cl4O8/c43-35-13-5-1-9-27(35)19-39(47)51-23-31-17-18-32(24-52-40(48)20-28-10-2-6-14-36(28)44)34(26-54-42(50)22-30-12-4-8-16-38(30)46)33(31)25-53-41(49)21-29-11-3-7-15-37(29)45/h1-18H,19-26H2
InChIKeyPYGBGXONGJTSMA-UHFFFAOYSA-N
MW808.54 g/mol
LogP9.44
Rot. Bonds16

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

[2,3,4-tris[[2-(2-chlorophenyl)acetyl]oxymethyl]phenyl]methyl 2-(2-chlorophenyl)acetate (PubChem CID 141296631) has the molecular formula C42H34Cl4O8 and a molecular weight of 808.54 g/mol. Its IUPAC name is [2,3,4-tris[[2-(2-chlorophenyl)acetyl]oxymethyl]phenyl]methyl 2-(2-chlorophenyl)acetate.

Molecular Properties

Compound Name[2,3,4-tris[[2-(2-chlorophenyl)acetyl]oxymethyl]phenyl]methyl 2-(2-chlorophenyl)acetate
PubChem CID141296631
Molecular FormulaC42H34Cl4O8
Molecular Weight808.54 g/mol
Exact Mass806.10
IUPAC Name[2,3,4-tris[[2-(2-chlorophenyl)acetyl]oxymethyl]phenyl]methyl 2-(2-chlorophenyl)acetate
SMILESO=C(Cc1ccccc1Cl)OCc1ccc(COC(=O)Cc2ccccc2Cl)c(COC(=O)Cc2ccccc2Cl)c1COC(=O)Cc1ccccc1Cl
InChIInChI=1S/C42H34Cl4O8/c43-35-13-5-1-9-27(35)19-39(47)51-23-31-17-18-32(24-52-40(48)20-28-10-2-6-14-36(28)44)34(26-54-42(50)22-30-12-4-8-16-38(30)46)33(31)25-53-41(49)21-29-11-3-7-15-37(29)45/h1-18H,19-26H2
InChIKeyPYGBGXONGJTSMA-UHFFFAOYSA-N
XLogP9.44
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.54
LogP ≤ 59.44
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-chlorophenyl)methyl 2-aminoacetate
CID 54593146
2-chloroethyl 2-(2-chlorophenyl)acetate
CID 176908956
[3-[1,4,4-tris[3-[[2-(2-chlorophenyl)acetyl]oxymethyl]phenyl]butyl]phenyl]methyl 2-(2-chlorophenyl)acetate
CID 87352521
(2-chlorophenyl)methyl 1-aminocyclopentane-1-carboxylate
CID 61278448
(2-chloro-4-fluorophenyl)methyl 2-(2-aminophenyl)acetate
CID 61321843
(2-chlorophenyl)methyl 4-amino-4-methylpentanoate
CID 62050226
(2-anilino-2-oxoethyl) 2-(2-chlorophenyl)acetate
CID 8633215
(2-chlorophenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate
CID 52600368
(2-chlorophenyl)methyl 2-(prop-2-ynylamino)acetate
CID 79274047
(1-amino-1-oxopropan-2-yl) 2-(2-chlorophenyl)acetate
CID 42903223
ethyl 2-amino-4-[[2-(2-chlorophenyl)acetyl]oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8632800
(2-chlorophenyl)methyl 2-(prop-2-enylamino)acetate
CID 79276973

Frequently Asked Questions

What is the IUPAC name of [2,3,4-tris[[2-(2-chlorophenyl)acetyl]oxymethyl]phenyl]methyl 2-(2-chlorophenyl)acetate?
The IUPAC name of [2,3,4-tris[[2-(2-chlorophenyl)acetyl]oxymethyl]phenyl]methyl 2-(2-chlorophenyl)acetate (CID 141296631) is [2,3,4-tris[[2-(2-chlorophenyl)acetyl]oxymethyl]phenyl]methyl 2-(2-chlorophenyl)acetate.
What is the SMILES notation for [2,3,4-tris[[2-(2-chlorophenyl)acetyl]oxymethyl]phenyl]methyl 2-(2-chlorophenyl)acetate?
The canonical SMILES for [2,3,4-tris[[2-(2-chlorophenyl)acetyl]oxymethyl]phenyl]methyl 2-(2-chlorophenyl)acetate is O=C(Cc1ccccc1Cl)OCc1ccc(COC(=O)Cc2ccccc2Cl)c(COC(=O)Cc2ccccc2Cl)c1COC(=O)Cc1ccccc1Cl.
What is the InChIKey of [2,3,4-tris[[2-(2-chlorophenyl)acetyl]oxymethyl]phenyl]methyl 2-(2-chlorophenyl)acetate?
The InChIKey is PYGBGXONGJTSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34Cl4O8/c43-35-13-5-1-9-27(35)19-39(47)51-23-31-17-18-32(24-52-40(48)20-28-10-2-6-14-36(28)44)34(26-54-42(50)22-30-12-4-8-16-38(30)46)33(31)25-53-41(49)21-29-11-3-7-15-37(29)45/h1-18H,19-26H2.
What are the key properties of [2,3,4-tris[[2-(2-chlorophenyl)acetyl]oxymethyl]phenyl]methyl 2-(2-chlorophenyl)acetate?
[2,3,4-tris[[2-(2-chlorophenyl)acetyl]oxymethyl]phenyl]methyl 2-(2-chlorophenyl)acetate has a molecular weight of 808.54 g/mol, XLogP of 9.44, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4-tris[[2-(2-chlorophenyl)acetyl]oxymethyl]phenyl]methyl 2-(2-chlorophenyl)acetate is sourced from PubChem (CID 141296631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).