benzyl (3-chloro-5-phenylmethoxycarbonyloxy-2-pyridinyl) carbonate

C21H16ClNO6 — CID 22363155

IUPACbenzyl (3-chloro-5-phenylmethoxycarbonyloxy-2-pyridinyl) carbonate
SMILESO=C(OCc1ccccc1)Oc1cnc(OC(=O)OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C21H16ClNO6/c22-18-11-17(28-20(24)26-13-15-7-3-1-4-8-15)12-23-19(18)29-21(25)27-14-16-9-5-2-6-10-16/h1-12H,13-14H2
InChIKeyGYAYNKQWQNUGKH-UHFFFAOYSA-N
MW413.81 g/mol
LogP5.17
Rot. Bonds6

About benzyl (3-chloro-5-phenylmethoxycarbonyloxy-2-pyridinyl) carbonate

benzyl (3-chloro-5-phenylmethoxycarbonyloxy-2-pyridinyl) carbonate (PubChem CID 22363155) has the molecular formula C21H16ClNO6 and a molecular weight of 413.81 g/mol. Its IUPAC name is benzyl (3-chloro-5-phenylmethoxycarbonyloxy-2-pyridinyl) carbonate.

Molecular Properties

Compound Namebenzyl (3-chloro-5-phenylmethoxycarbonyloxy-2-pyridinyl) carbonate
PubChem CID22363155
Molecular FormulaC21H16ClNO6
Molecular Weight413.81 g/mol
Exact Mass413.07
IUPAC Namebenzyl (3-chloro-5-phenylmethoxycarbonyloxy-2-pyridinyl) carbonate
SMILESO=C(OCc1ccccc1)Oc1cnc(OC(=O)OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C21H16ClNO6/c22-18-11-17(28-20(24)26-13-15-7-3-1-4-8-15)12-23-19(18)29-21(25)27-14-16-9-5-2-6-10-16/h1-12H,13-14H2
InChIKeyGYAYNKQWQNUGKH-UHFFFAOYSA-N
XLogP5.17
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.81
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl (2,4,6-trichlorophenyl) carbonate
CID 165347479
benzyl (2,3-dichloroquinoxalin-6-yl) carbonate
CID 88658068
benzyl (4-methylphenyl) carbonate
CID 118690287
(4-methoxyphenyl)methyl phenyl carbonate
CID 3084543
benzyl (6-chloro-2-phenoxy-4-phenylmethoxycarbonyloxynaphthalen-1-yl) carbonate
CID 19886566
benzyl (4-formylphenyl) carbonate
CID 11334337
benzyl phenylmethoxycarbonyl carbonate
CID 3649378
(3,5-ditert-butylphenyl)methyl phenyl carbonate
CID 13267560
benzyl phenylmethoxycarbonyloxy carbonate;carbonic acid
CID 160645724
2-bromo-3-chloro-5-phenylmethoxypyridine
CID 71711003
3-chloro-2-methyl-5-phenylmethoxypyridine
CID 67611027
benzyl 6-bromo-4-chloropyridine-3-carboxylate
CID 155342380

Frequently Asked Questions

What is the IUPAC name of benzyl (3-chloro-5-phenylmethoxycarbonyloxy-2-pyridinyl) carbonate?
The IUPAC name of benzyl (3-chloro-5-phenylmethoxycarbonyloxy-2-pyridinyl) carbonate (CID 22363155) is benzyl (3-chloro-5-phenylmethoxycarbonyloxy-2-pyridinyl) carbonate.
What is the SMILES notation for benzyl (3-chloro-5-phenylmethoxycarbonyloxy-2-pyridinyl) carbonate?
The canonical SMILES for benzyl (3-chloro-5-phenylmethoxycarbonyloxy-2-pyridinyl) carbonate is O=C(OCc1ccccc1)Oc1cnc(OC(=O)OCc2ccccc2)c(Cl)c1.
What is the InChIKey of benzyl (3-chloro-5-phenylmethoxycarbonyloxy-2-pyridinyl) carbonate?
The InChIKey is GYAYNKQWQNUGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO6/c22-18-11-17(28-20(24)26-13-15-7-3-1-4-8-15)12-23-19(18)29-21(25)27-14-16-9-5-2-6-10-16/h1-12H,13-14H2.
What are the key properties of benzyl (3-chloro-5-phenylmethoxycarbonyloxy-2-pyridinyl) carbonate?
benzyl (3-chloro-5-phenylmethoxycarbonyloxy-2-pyridinyl) carbonate has a molecular weight of 413.81 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3-chloro-5-phenylmethoxycarbonyloxy-2-pyridinyl) carbonate is sourced from PubChem (CID 22363155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).