ethyl (4S,5S)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate

C18H15Cl2NO3 — CID 11068493

IUPACethyl (4S,5S)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)[C@H]1C(c2c(Cl)cccc2Cl)=NO[C@@H]1c1ccccc1
InChIInChI=1S/C18H15Cl2NO3/c1-2-23-18(22)15-16(14-12(19)9-6-10-13(14)20)21-24-17(15)11-7-4-3-5-8-11/h3-10,15,17H,2H2,1H3/t15-,17+/m0/s1
InChIKeyABKCGZVKCQNRAG-DOTOQJQBSA-N
MW364.23 g/mol
LogP4.65
Rot. Bonds4

About ethyl (4S,5S)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate

ethyl (4S,5S)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate (PubChem CID 11068493) has the molecular formula C18H15Cl2NO3 and a molecular weight of 364.23 g/mol. Its IUPAC name is ethyl (4S,5S)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5S)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate
PubChem CID11068493
Molecular FormulaC18H15Cl2NO3
Molecular Weight364.23 g/mol
Exact Mass363.04
IUPAC Nameethyl (4S,5S)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)[C@H]1C(c2c(Cl)cccc2Cl)=NO[C@@H]1c1ccccc1
InChIInChI=1S/C18H15Cl2NO3/c1-2-23-18(22)15-16(14-12(19)9-6-10-13(14)20)21-24-17(15)11-7-4-3-5-8-11/h3-10,15,17H,2H2,1H3/t15-,17+/m0/s1
InChIKeyABKCGZVKCQNRAG-DOTOQJQBSA-N
XLogP4.65
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.23
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 2-[(4-chlorophenyl)(1-phenylethylidene-aminooxy)methyl]acrylate
CID 129823131
ethyl (4R,5R)-3-(2,6-dichlorophenyl)-4-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 135005397
tert-butyl (4R,5R)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 135005635
tert-butyl (4R,5R)-3-(2,6-dichlorophenyl)-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 135005636
ethyl (4R,5R)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 135006889
ethyl (4R,5R)-3-(2,6-dichlorophenyl)-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 135006890
ethyl (4R,5R)-3-(2,6-dichlorophenyl)-5-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 135007342
Ethyl 5-[(2,4-dichlorophenyl)methoxyimino]-2-[(4-fluorophenyl)methyl]-3-oxopentanoate
CID 2765816
Ethyl 2-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,4-dichlorophenyl)methoxyimino]-3-oxopentanoate
CID 3470689
ethyl (5Z)-2-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,4-dichlorophenyl)methoxyimino]-3-oxopentanoate
CID 5835744
Ethyl 5-{[(2,4-dichlorobenzyl)oxy]imino}-2-(4-fluorobenzyl)-3-oxopentanoate
CID 9581704
Ethyl 2-(2-chloro-6-fluorobenzyl)-5-{[(2,4-dichlorobenzyl)oxy]imino}-3-oxopentanoate
CID 9622108

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5S)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl (4S,5S)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate (CID 11068493) is ethyl (4S,5S)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl (4S,5S)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl (4S,5S)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate is CCOC(=O)[C@H]1C(c2c(Cl)cccc2Cl)=NO[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (4S,5S)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate?
The InChIKey is ABKCGZVKCQNRAG-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H15Cl2NO3/c1-2-23-18(22)15-16(14-12(19)9-6-10-13(14)20)21-24-17(15)11-7-4-3-5-8-11/h3-10,15,17H,2H2,1H3/t15-,17+/m0/s1.
What are the key properties of ethyl (4S,5S)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate?
ethyl (4S,5S)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate has a molecular weight of 364.23 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5S)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 11068493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).