[3-(2,6-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethyl]-4,5-dihydro-1,2-oxazol-4-yl]methanol

C17H21Cl2NO4 — CID 88974210

IUPAC[3-(2,6-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethyl]-4,5-dihydro-1,2-oxazol-4-yl]methanol
SMILESOCC1C(c2c(Cl)cccc2Cl)=NOC1CCOC1CCCCO1
InChIInChI=1S/C17H21Cl2NO4/c18-12-4-3-5-13(19)16(12)17-11(10-21)14(24-20-17)7-9-23-15-6-1-2-8-22-15/h3-5,11,14-15,21H,1-2,6-10H2
InChIKeyNPQDDMCYKMNPJI-UHFFFAOYSA-N
MW374.26 g/mol
LogP3.64
Rot. Bonds6

About [3-(2,6-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethyl]-4,5-dihydro-1,2-oxazol-4-yl]methanol

[3-(2,6-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethyl]-4,5-dihydro-1,2-oxazol-4-yl]methanol (PubChem CID 88974210) has the molecular formula C17H21Cl2NO4 and a molecular weight of 374.26 g/mol. Its IUPAC name is [3-(2,6-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethyl]-4,5-dihydro-1,2-oxazol-4-yl]methanol.

Molecular Properties

Compound Name[3-(2,6-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethyl]-4,5-dihydro-1,2-oxazol-4-yl]methanol
PubChem CID88974210
Molecular FormulaC17H21Cl2NO4
Molecular Weight374.26 g/mol
Exact Mass373.08
IUPAC Name[3-(2,6-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethyl]-4,5-dihydro-1,2-oxazol-4-yl]methanol
SMILESOCC1C(c2c(Cl)cccc2Cl)=NOC1CCOC1CCCCO1
InChIInChI=1S/C17H21Cl2NO4/c18-12-4-3-5-13(19)16(12)17-11(10-21)14(24-20-17)7-9-23-15-6-1-2-8-22-15/h3-5,11,14-15,21H,1-2,6-10H2
InChIKeyNPQDDMCYKMNPJI-UHFFFAOYSA-N
XLogP3.64
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(2,6-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethyl]-4,5-dihydro-1,2-oxazol-4-yl]methanol?
The IUPAC name of [3-(2,6-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethyl]-4,5-dihydro-1,2-oxazol-4-yl]methanol (CID 88974210) is [3-(2,6-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethyl]-4,5-dihydro-1,2-oxazol-4-yl]methanol.
What is the SMILES notation for [3-(2,6-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethyl]-4,5-dihydro-1,2-oxazol-4-yl]methanol?
The canonical SMILES for [3-(2,6-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethyl]-4,5-dihydro-1,2-oxazol-4-yl]methanol is OCC1C(c2c(Cl)cccc2Cl)=NOC1CCOC1CCCCO1.
What is the InChIKey of [3-(2,6-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethyl]-4,5-dihydro-1,2-oxazol-4-yl]methanol?
The InChIKey is NPQDDMCYKMNPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2NO4/c18-12-4-3-5-13(19)16(12)17-11(10-21)14(24-20-17)7-9-23-15-6-1-2-8-22-15/h3-5,11,14-15,21H,1-2,6-10H2.
What are the key properties of [3-(2,6-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethyl]-4,5-dihydro-1,2-oxazol-4-yl]methanol?
[3-(2,6-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethyl]-4,5-dihydro-1,2-oxazol-4-yl]methanol has a molecular weight of 374.26 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,6-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethyl]-4,5-dihydro-1,2-oxazol-4-yl]methanol is sourced from PubChem (CID 88974210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).