ethyl (4R,5R)-3-(2,6-dichlorophenyl)-4-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate

C19H17Cl2NO3 — CID 135005397

IUPACethyl (4R,5R)-3-(2,6-dichlorophenyl)-4-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)[C@@H]1ON=C(c2c(Cl)cccc2Cl)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C19H17Cl2NO3/c1-3-24-19(23)18-15(12-9-7-11(2)8-10-12)17(22-25-18)16-13(20)5-4-6-14(16)21/h4-10,15,18H,3H2,1-2H3/t15-,18-/m1/s1
InChIKeyFLKZQDJQGNBGPT-CRAIPNDOSA-N
MW378.26 g/mol
LogP4.75
Rot. Bonds4

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

ethyl (4R,5R)-3-(2,6-dichlorophenyl)-4-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 135005397) has the molecular formula C19H17Cl2NO3 and a molecular weight of 378.26 g/mol. Its IUPAC name is ethyl (4R,5R)-3-(2,6-dichlorophenyl)-4-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R)-3-(2,6-dichlorophenyl)-4-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID135005397
Molecular FormulaC19H17Cl2NO3
Molecular Weight378.26 g/mol
Exact Mass377.06
IUPAC Nameethyl (4R,5R)-3-(2,6-dichlorophenyl)-4-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)[C@@H]1ON=C(c2c(Cl)cccc2Cl)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C19H17Cl2NO3/c1-3-24-19(23)18-15(12-9-7-11(2)8-10-12)17(22-25-18)16-13(20)5-4-6-14(16)21/h4-10,15,18H,3H2,1-2H3/t15-,18-/m1/s1
InChIKeyFLKZQDJQGNBGPT-CRAIPNDOSA-N
XLogP4.75
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (4R,5R)-3-(2,6-dichlorophenyl)-4-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate with MolForge

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Related Compounds

1-[2-Chloro-4-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]pentan-3-one
CID 161389253
ethyl 3-[2-chloro-5-(2-chlorophenyl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 163378664
ethyl 3-[2-chloro-5-(2-chloro-4-methylphenyl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 163378668
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
tert-butyl (4R,5R)-4-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 135005639
ethyl (4R,5R)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 135006430
ethyl (4R,5R)-4-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 135006501
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
4-[(2-Chloro-phenyl)-hydroxyimino-methyl]-1,5-dimethyl-2-phenyl-pyrazolidin-3-one
CID 139065880

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-3-(2,6-dichlorophenyl)-4-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl (4R,5R)-3-(2,6-dichlorophenyl)-4-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 135005397) is ethyl (4R,5R)-3-(2,6-dichlorophenyl)-4-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-3-(2,6-dichlorophenyl)-4-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl (4R,5R)-3-(2,6-dichlorophenyl)-4-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate is CCOC(=O)[C@@H]1ON=C(c2c(Cl)cccc2Cl)[C@H]1c1ccc(C)cc1.
What is the InChIKey of ethyl (4R,5R)-3-(2,6-dichlorophenyl)-4-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is FLKZQDJQGNBGPT-CRAIPNDOSA-N. The full InChI is InChI=1S/C19H17Cl2NO3/c1-3-24-19(23)18-15(12-9-7-11(2)8-10-12)17(22-25-18)16-13(20)5-4-6-14(16)21/h4-10,15,18H,3H2,1-2H3/t15-,18-/m1/s1.
What are the key properties of ethyl (4R,5R)-3-(2,6-dichlorophenyl)-4-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
ethyl (4R,5R)-3-(2,6-dichlorophenyl)-4-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 378.26 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-3-(2,6-dichlorophenyl)-4-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 135005397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).