(5S)-3-(2,6-dichlorophenyl)-5-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole

C17H15Cl2NO2 — CID 129386102

IUPAC(5S)-3-(2,6-dichlorophenyl)-5-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole
SMILESCOc1ccc(C[C@H]2CC(c3c(Cl)cccc3Cl)=NO2)cc1
InChIInChI=1S/C17H15Cl2NO2/c1-21-12-7-5-11(6-8-12)9-13-10-16(20-22-13)17-14(18)3-2-4-15(17)19/h2-8,13H,9-10H2,1H3/t13-/m0/s1
InChIKeyFVNYUAMKRDZHSF-ZDUSSCGKSA-N
MW336.22 g/mol
LogP4.74
Rot. Bonds4

About (5S)-3-(2,6-dichlorophenyl)-5-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole

(5S)-3-(2,6-dichlorophenyl)-5-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole (PubChem CID 129386102) has the molecular formula C17H15Cl2NO2 and a molecular weight of 336.22 g/mol. Its IUPAC name is (5S)-3-(2,6-dichlorophenyl)-5-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5S)-3-(2,6-dichlorophenyl)-5-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole
PubChem CID129386102
Molecular FormulaC17H15Cl2NO2
Molecular Weight336.22 g/mol
Exact Mass335.05
IUPAC Name(5S)-3-(2,6-dichlorophenyl)-5-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole
SMILESCOc1ccc(C[C@H]2CC(c3c(Cl)cccc3Cl)=NO2)cc1
InChIInChI=1S/C17H15Cl2NO2/c1-21-12-7-5-11(6-8-12)9-13-10-16(20-22-13)17-14(18)3-2-4-15(17)19/h2-8,13H,9-10H2,1H3/t13-/m0/s1
InChIKeyFVNYUAMKRDZHSF-ZDUSSCGKSA-N
XLogP4.74
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-(2,6-dichlorophenyl)-5-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of (5S)-3-(2,6-dichlorophenyl)-5-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole (CID 129386102) is (5S)-3-(2,6-dichlorophenyl)-5-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5S)-3-(2,6-dichlorophenyl)-5-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (5S)-3-(2,6-dichlorophenyl)-5-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole is COc1ccc(C[C@H]2CC(c3c(Cl)cccc3Cl)=NO2)cc1.
What is the InChIKey of (5S)-3-(2,6-dichlorophenyl)-5-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole?
The InChIKey is FVNYUAMKRDZHSF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H15Cl2NO2/c1-21-12-7-5-11(6-8-12)9-13-10-16(20-22-13)17-14(18)3-2-4-15(17)19/h2-8,13H,9-10H2,1H3/t13-/m0/s1.
What are the key properties of (5S)-3-(2,6-dichlorophenyl)-5-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole?
(5S)-3-(2,6-dichlorophenyl)-5-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole has a molecular weight of 336.22 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(2,6-dichlorophenyl)-5-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 129386102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).