3-(2,6-dichlorophenyl)-6-phenylmethoxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one

C19H13Cl2NO3 — CID 11211029

IUPAC3-(2,6-dichlorophenyl)-6-phenylmethoxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one
SMILESO=C1C=C(OCc2ccccc2)C2ON=C(c3c(Cl)cccc3Cl)C12
InChIInChI=1S/C19H13Cl2NO3/c20-12-7-4-8-13(21)16(12)18-17-14(23)9-15(19(17)25-22-18)24-10-11-5-2-1-3-6-11/h1-9,17,19H,10H2
InChIKeyQCIMBPRKXZUWIR-UHFFFAOYSA-N
MW374.22 g/mol
LogP4.40
Rot. Bonds4

About 3-(2,6-dichlorophenyl)-6-phenylmethoxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one

3-(2,6-dichlorophenyl)-6-phenylmethoxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one (PubChem CID 11211029) has the molecular formula C19H13Cl2NO3 and a molecular weight of 374.22 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-6-phenylmethoxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-6-phenylmethoxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one
PubChem CID11211029
Molecular FormulaC19H13Cl2NO3
Molecular Weight374.22 g/mol
Exact Mass373.03
IUPAC Name3-(2,6-dichlorophenyl)-6-phenylmethoxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one
SMILESO=C1C=C(OCc2ccccc2)C2ON=C(c3c(Cl)cccc3Cl)C12
InChIInChI=1S/C19H13Cl2NO3/c20-12-7-4-8-13(21)16(12)18-17-14(23)9-15(19(17)25-22-18)24-10-11-5-2-1-3-6-11/h1-9,17,19H,10H2
InChIKeyQCIMBPRKXZUWIR-UHFFFAOYSA-N
XLogP4.40
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(4-Chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 2,4-dichlorobenzoate
CID 3767548
(3Ars,6asr)-3-(2,6-dichlorophenyl)-6-methoxy-3a,6a-dihydrocyclopenta[d]isoxazol-4-one
CID 5246375
ethyl (4R,5R)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 135006889
ethyl (4S,5S)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 11068493
Benzyl [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] carbonate
CID 11235440
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
3-[4-[3-(2,6-Dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]cyclobut-2-en-1-one
CID 101181698

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-6-phenylmethoxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one?
The IUPAC name of 3-(2,6-dichlorophenyl)-6-phenylmethoxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one (CID 11211029) is 3-(2,6-dichlorophenyl)-6-phenylmethoxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-6-phenylmethoxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one?
The canonical SMILES for 3-(2,6-dichlorophenyl)-6-phenylmethoxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one is O=C1C=C(OCc2ccccc2)C2ON=C(c3c(Cl)cccc3Cl)C12.
What is the InChIKey of 3-(2,6-dichlorophenyl)-6-phenylmethoxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one?
The InChIKey is QCIMBPRKXZUWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2NO3/c20-12-7-4-8-13(21)16(12)18-17-14(23)9-15(19(17)25-22-18)24-10-11-5-2-1-3-6-11/h1-9,17,19H,10H2.
What are the key properties of 3-(2,6-dichlorophenyl)-6-phenylmethoxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one?
3-(2,6-dichlorophenyl)-6-phenylmethoxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one has a molecular weight of 374.22 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-6-phenylmethoxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one is sourced from PubChem (CID 11211029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).