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

C19H11Cl2NO4 — CID 11417833

IUPAC[3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] benzoate
SMILESO=C(OC1=CC(=O)C2C(c3c(Cl)cccc3Cl)=NOC12)c1ccccc1
InChIInChI=1S/C19H11Cl2NO4/c20-11-7-4-8-12(21)15(11)17-16-13(23)9-14(18(16)26-22-17)25-19(24)10-5-2-1-3-6-10/h1-9,16,18H
InChIKeyNYDDHGVWBMFCDG-UHFFFAOYSA-N
MW388.21 g/mol
LogP4.04
Rot. Bonds3

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

[3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] benzoate (PubChem CID 11417833) has the molecular formula C19H11Cl2NO4 and a molecular weight of 388.21 g/mol. Its IUPAC name is [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] benzoate.

Molecular Properties

Compound Name[3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] benzoate
PubChem CID11417833
Molecular FormulaC19H11Cl2NO4
Molecular Weight388.21 g/mol
Exact Mass387.01
IUPAC Name[3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] benzoate
SMILESO=C(OC1=CC(=O)C2C(c3c(Cl)cccc3Cl)=NOC12)c1ccccc1
InChIInChI=1S/C19H11Cl2NO4/c20-11-7-4-8-12(21)15(11)17-16-13(23)9-14(18(16)26-22-17)25-19(24)10-5-2-1-3-6-10/h1-9,16,18H
InChIKeyNYDDHGVWBMFCDG-UHFFFAOYSA-N
XLogP4.04
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] benzoate with MolForge

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Related Compounds

(3-Phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 4-chlorobenzoate
CID 2815878
[3-(4-Chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 2,4-dichlorobenzoate
CID 3767548
[2-[(Z)-C-ethyl-N-prop-2-enoxycarbonimidoyl]-5,5-dimethyl-3-oxocyclohexen-1-yl] 2,4-dichlorobenzoate
CID 21501335
[2-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-5,5-dimethyl-3-oxocyclohexen-1-yl] 2,4-dichlorobenzoate
CID 53880910
[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-chlorobenzoate
CID 736485
[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-chlorobenzoate
CID 736486
3-(2,6-Dichlorophenyl)-6-phenylmethoxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one
CID 11211029
Benzyl [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] carbonate
CID 11235440
[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

Frequently Asked Questions

What is the IUPAC name of [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] benzoate?
The IUPAC name of [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] benzoate (CID 11417833) is [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] benzoate.
What is the SMILES notation for [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] benzoate?
The canonical SMILES for [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] benzoate is O=C(OC1=CC(=O)C2C(c3c(Cl)cccc3Cl)=NOC12)c1ccccc1.
What is the InChIKey of [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] benzoate?
The InChIKey is NYDDHGVWBMFCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2NO4/c20-11-7-4-8-12(21)15(11)17-16-13(23)9-14(18(16)26-22-17)25-19(24)10-5-2-1-3-6-10/h1-9,16,18H.
What are the key properties of [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] benzoate?
[3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] benzoate has a molecular weight of 388.21 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] benzoate is sourced from PubChem (CID 11417833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).