3-(2-chloroethyl)-7-methyl-6-(oxolan-2-ylmethoxy)-1,2-benzoxazole

C15H18ClNO3 — CID 82027280

IUPAC3-(2-chloroethyl)-7-methyl-6-(oxolan-2-ylmethoxy)-1,2-benzoxazole
SMILESCc1c(OCC2CCCO2)ccc2c(CCCl)noc12
InChIInChI=1S/C15H18ClNO3/c1-10-14(19-9-11-3-2-8-18-11)5-4-12-13(6-7-16)17-20-15(10)12/h4-5,11H,2-3,6-9H2,1H3
InChIKeyKFKHSENZMBLETH-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.48
Rot. Bonds5

About 3-(2-chloroethyl)-7-methyl-6-(oxolan-2-ylmethoxy)-1,2-benzoxazole

3-(2-chloroethyl)-7-methyl-6-(oxolan-2-ylmethoxy)-1,2-benzoxazole (PubChem CID 82027280) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is 3-(2-chloroethyl)-7-methyl-6-(oxolan-2-ylmethoxy)-1,2-benzoxazole.

Molecular Properties

Compound Name3-(2-chloroethyl)-7-methyl-6-(oxolan-2-ylmethoxy)-1,2-benzoxazole
PubChem CID82027280
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Name3-(2-chloroethyl)-7-methyl-6-(oxolan-2-ylmethoxy)-1,2-benzoxazole
SMILESCc1c(OCC2CCCO2)ccc2c(CCCl)noc12
InChIInChI=1S/C15H18ClNO3/c1-10-14(19-9-11-3-2-8-18-11)5-4-12-13(6-7-16)17-20-15(10)12/h4-5,11H,2-3,6-9H2,1H3
InChIKeyKFKHSENZMBLETH-UHFFFAOYSA-N
XLogP3.48
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[5-chloro-6-(oxolan-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethanol
CID 82027276
N-methylmethanamine;4-[[7-methyl-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-6-yl]oxymethyl]cyclohexan-1-ol
CID 68920303
2-[(2,5-dimethylphenoxy)methyl]oxolane
CID 71627927
(2S)-2-[(2,5-dimethylphenoxy)methyl]oxolane
CID 97170620
2,3-difluoro-4-(oxolan-2-ylmethoxy)phenol
CID 147972497
1-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]propan-2-amine
CID 60907979
2-[(2,4,5-trichlorophenoxy)methyl]oxolane
CID 112779327
N-[[6-methyl-4-(oxolan-2-ylmethoxy)-3-pyridinyl]methyl]cyclopropanamine
CID 81253535
N-[[6-methyl-3-(oxan-2-ylmethoxy)-2-pyridinyl]methyl]ethanamine
CID 79150975
2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]oxane
CID 63214673
[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanol
CID 28562688
(1R)-1-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]ethanol
CID 78947367

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-7-methyl-6-(oxolan-2-ylmethoxy)-1,2-benzoxazole?
The IUPAC name of 3-(2-chloroethyl)-7-methyl-6-(oxolan-2-ylmethoxy)-1,2-benzoxazole (CID 82027280) is 3-(2-chloroethyl)-7-methyl-6-(oxolan-2-ylmethoxy)-1,2-benzoxazole.
What is the SMILES notation for 3-(2-chloroethyl)-7-methyl-6-(oxolan-2-ylmethoxy)-1,2-benzoxazole?
The canonical SMILES for 3-(2-chloroethyl)-7-methyl-6-(oxolan-2-ylmethoxy)-1,2-benzoxazole is Cc1c(OCC2CCCO2)ccc2c(CCCl)noc12.
What is the InChIKey of 3-(2-chloroethyl)-7-methyl-6-(oxolan-2-ylmethoxy)-1,2-benzoxazole?
The InChIKey is KFKHSENZMBLETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-10-14(19-9-11-3-2-8-18-11)5-4-12-13(6-7-16)17-20-15(10)12/h4-5,11H,2-3,6-9H2,1H3.
What are the key properties of 3-(2-chloroethyl)-7-methyl-6-(oxolan-2-ylmethoxy)-1,2-benzoxazole?
3-(2-chloroethyl)-7-methyl-6-(oxolan-2-ylmethoxy)-1,2-benzoxazole has a molecular weight of 295.77 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-7-methyl-6-(oxolan-2-ylmethoxy)-1,2-benzoxazole is sourced from PubChem (CID 82027280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).