benzyl [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] carbonate

C20H13Cl2NO5 — CID 11235440

IUPACbenzyl [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] carbonate
SMILESO=C(OCc1ccccc1)OC1=CC(=O)C2C(c3c(Cl)cccc3Cl)=NOC12
InChIInChI=1S/C20H13Cl2NO5/c21-12-7-4-8-13(22)16(12)18-17-14(24)9-15(19(17)28-23-18)27-20(25)26-10-11-5-2-1-3-6-11/h1-9,17,19H,10H2
InChIKeyHZCWQXSKUOXWNP-UHFFFAOYSA-N
MW418.23 g/mol
LogP4.53
Rot. Bonds4

About benzyl [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] carbonate

benzyl [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] carbonate (PubChem CID 11235440) has the molecular formula C20H13Cl2NO5 and a molecular weight of 418.23 g/mol. Its IUPAC name is benzyl [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] carbonate.

Molecular Properties

Compound Namebenzyl [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] carbonate
PubChem CID11235440
Molecular FormulaC20H13Cl2NO5
Molecular Weight418.23 g/mol
Exact Mass417.02
IUPAC Namebenzyl [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] carbonate
SMILESO=C(OCc1ccccc1)OC1=CC(=O)C2C(c3c(Cl)cccc3Cl)=NOC12
InChIInChI=1S/C20H13Cl2NO5/c21-12-7-4-8-13(22)16(12)18-17-14(24)9-15(19(17)28-23-18)27-20(25)26-10-11-5-2-1-3-6-11/h1-9,17,19H,10H2
InChIKeyHZCWQXSKUOXWNP-UHFFFAOYSA-N
XLogP4.53
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.23
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3Ars,6asr)-3-(2,6-dichlorophenyl)-6-methoxy-3a,6a-dihydrocyclopenta[d]isoxazol-4-one
CID 5246375
3-(2,6-Dichlorophenyl)-6-phenylmethoxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one
CID 11211029
3-(2,6-Dichlorophenyl)-6-(2-methoxyethoxymethoxy)-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one
CID 11280194
[3-(2,6-Dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] acetate
CID 11324841
3-(2,6-Dichlorophenyl)-4-phenylmethoxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one
CID 11383216
[(3aS,4R,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] benzoate
CID 11395162
[3-(2,6-Dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] benzoate
CID 11417833
3,3'-Bis(2,6-dichlorophenyl)-7'-methylspiro[1,4,2-dioxazole-5,5'-3a,7a-dihydro-1,2-benzoxazole]-4'-one
CID 100992521

Frequently Asked Questions

What is the IUPAC name of benzyl [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] carbonate?
The IUPAC name of benzyl [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] carbonate (CID 11235440) is benzyl [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] carbonate.
What is the SMILES notation for benzyl [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] carbonate?
The canonical SMILES for benzyl [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] carbonate is O=C(OCc1ccccc1)OC1=CC(=O)C2C(c3c(Cl)cccc3Cl)=NOC12.
What is the InChIKey of benzyl [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] carbonate?
The InChIKey is HZCWQXSKUOXWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2NO5/c21-12-7-4-8-13(22)16(12)18-17-14(24)9-15(19(17)28-23-18)27-20(25)26-10-11-5-2-1-3-6-11/h1-9,17,19H,10H2.
What are the key properties of benzyl [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] carbonate?
benzyl [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] carbonate has a molecular weight of 418.23 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] carbonate is sourced from PubChem (CID 11235440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).