benzyl (2,4,6-trichlorophenyl) carbonate

C14H9Cl3O3 — CID 165347479

IUPACbenzyl (2,4,6-trichlorophenyl) carbonate
SMILESO=C(OCc1ccccc1)Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C14H9Cl3O3/c15-10-6-11(16)13(12(17)7-10)20-14(18)19-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyXBYJWORBFUWTCW-UHFFFAOYSA-N
MW331.58 g/mol
LogP5.36
Rot. Bonds3

About benzyl (2,4,6-trichlorophenyl) carbonate

benzyl (2,4,6-trichlorophenyl) carbonate (PubChem CID 165347479) has the molecular formula C14H9Cl3O3 and a molecular weight of 331.58 g/mol. Its IUPAC name is benzyl (2,4,6-trichlorophenyl) carbonate.

Molecular Properties

Compound Namebenzyl (2,4,6-trichlorophenyl) carbonate
PubChem CID165347479
Molecular FormulaC14H9Cl3O3
Molecular Weight331.58 g/mol
Exact Mass329.96
IUPAC Namebenzyl (2,4,6-trichlorophenyl) carbonate
SMILESO=C(OCc1ccccc1)Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C14H9Cl3O3/c15-10-6-11(16)13(12(17)7-10)20-14(18)19-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyXBYJWORBFUWTCW-UHFFFAOYSA-N
XLogP5.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.58
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,4,6-trichlorophenyl) 2-benzyl-3-phenylpropanoate
CID 2784853
1-O-[(3-phenoxyphenyl)methyl] 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91728163
bis[(3-chlorophenyl)methyl] carbonate
CID 44719399
benzyl (3-chloro-5-phenylmethoxycarbonyloxy-2-pyridinyl) carbonate
CID 22363155
(2,4,6-trichlorophenyl) (2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate
CID 102428362
benzyl (6-chloro-2-phenoxy-4-phenylmethoxycarbonyloxynaphthalen-1-yl) carbonate
CID 19886566
benzyl phenylmethoxycarbonyl carbonate
CID 3649378
benzyl (4-chloro-2-oxopyrano[2,3-b]pyridin-7-yl) carbonate
CID 138498506
2,2-dimethylpropyl (2,4,6-trichlorophenyl) carbonate
CID 91691495
benzyl (2,6-dimethyl-4-propan-2-ylphenyl) carbonate
CID 134295416
benzyl phenylmethoxycarbonyloxy carbonate;carbonic acid
CID 160645724
benzyl 2-hydroxyethyl carbonate
CID 139815197

Frequently Asked Questions

What is the IUPAC name of benzyl (2,4,6-trichlorophenyl) carbonate?
The IUPAC name of benzyl (2,4,6-trichlorophenyl) carbonate (CID 165347479) is benzyl (2,4,6-trichlorophenyl) carbonate.
What is the SMILES notation for benzyl (2,4,6-trichlorophenyl) carbonate?
The canonical SMILES for benzyl (2,4,6-trichlorophenyl) carbonate is O=C(OCc1ccccc1)Oc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of benzyl (2,4,6-trichlorophenyl) carbonate?
The InChIKey is XBYJWORBFUWTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl3O3/c15-10-6-11(16)13(12(17)7-10)20-14(18)19-8-9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of benzyl (2,4,6-trichlorophenyl) carbonate?
benzyl (2,4,6-trichlorophenyl) carbonate has a molecular weight of 331.58 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2,4,6-trichlorophenyl) carbonate is sourced from PubChem (CID 165347479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).