benzyl (4S)-2-(3-chloro-4-methoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

C18H16ClNO4 — CID 46201180

IUPACbenzyl (4S)-2-(3-chloro-4-methoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOc1ccc(C2=N[C@H](C(=O)OCc3ccccc3)CO2)cc1Cl
InChIInChI=1S/C18H16ClNO4/c1-22-16-8-7-13(9-14(16)19)17-20-15(11-23-17)18(21)24-10-12-5-3-2-4-6-12/h2-9,15H,10-11H2,1H3/t15-/m0/s1
InChIKeySHFYXDSVHIZWAC-HNNXBMFYSA-N
MW345.78 g/mol
LogP3.24
Rot. Bonds5

About benzyl (4S)-2-(3-chloro-4-methoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

benzyl (4S)-2-(3-chloro-4-methoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 46201180) has the molecular formula C18H16ClNO4 and a molecular weight of 345.78 g/mol. Its IUPAC name is benzyl (4S)-2-(3-chloro-4-methoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-2-(3-chloro-4-methoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID46201180
Molecular FormulaC18H16ClNO4
Molecular Weight345.78 g/mol
Exact Mass345.08
IUPAC Namebenzyl (4S)-2-(3-chloro-4-methoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOc1ccc(C2=N[C@H](C(=O)OCc3ccccc3)CO2)cc1Cl
InChIInChI=1S/C18H16ClNO4/c1-22-16-8-7-13(9-14(16)19)17-20-15(11-23-17)18(21)24-10-12-5-3-2-4-6-12/h2-9,15H,10-11H2,1H3/t15-/m0/s1
InChIKeySHFYXDSVHIZWAC-HNNXBMFYSA-N
XLogP3.24
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-2-(3-chloro-4-methoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of benzyl (4S)-2-(3-chloro-4-methoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 46201180) is benzyl (4S)-2-(3-chloro-4-methoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for benzyl (4S)-2-(3-chloro-4-methoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for benzyl (4S)-2-(3-chloro-4-methoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is COc1ccc(C2=N[C@H](C(=O)OCc3ccccc3)CO2)cc1Cl.
What is the InChIKey of benzyl (4S)-2-(3-chloro-4-methoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is SHFYXDSVHIZWAC-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16ClNO4/c1-22-16-8-7-13(9-14(16)19)17-20-15(11-23-17)18(21)24-10-12-5-3-2-4-6-12/h2-9,15H,10-11H2,1H3/t15-/m0/s1.
What are the key properties of benzyl (4S)-2-(3-chloro-4-methoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
benzyl (4S)-2-(3-chloro-4-methoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 345.78 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-2-(3-chloro-4-methoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 46201180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).