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

C17H16ClNO2 — CID 39097456

IUPAC3-(2-chloroethyl)-7-methyl-6-phenylmethoxy-1,2-benzoxazole
SMILESCc1c(OCc2ccccc2)ccc2c(CCCl)noc12
InChIInChI=1S/C17H16ClNO2/c1-12-16(20-11-13-5-3-2-4-6-13)8-7-14-15(9-10-18)19-21-17(12)14/h2-8H,9-11H2,1H3
InChIKeyYMFZRQOXEDZOOL-UHFFFAOYSA-N
MW301.77 g/mol
LogP4.50
Rot. Bonds5

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

3-(2-chloroethyl)-7-methyl-6-phenylmethoxy-1,2-benzoxazole (PubChem CID 39097456) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is 3-(2-chloroethyl)-7-methyl-6-phenylmethoxy-1,2-benzoxazole.

Molecular Properties

Compound Name3-(2-chloroethyl)-7-methyl-6-phenylmethoxy-1,2-benzoxazole
PubChem CID39097456
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name3-(2-chloroethyl)-7-methyl-6-phenylmethoxy-1,2-benzoxazole
SMILESCc1c(OCc2ccccc2)ccc2c(CCCl)noc12
InChIInChI=1S/C17H16ClNO2/c1-12-16(20-11-13-5-3-2-4-6-13)8-7-14-15(9-10-18)19-21-17(12)14/h2-8H,9-11H2,1H3
InChIKeyYMFZRQOXEDZOOL-UHFFFAOYSA-N
XLogP4.50
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine
CID 68920196
2-(7-methyl-6-propoxy-1,2-benzoxazol-3-yl)ethanol
CID 39097258
4-[[7-methyl-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile
CID 68916941
[1-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]cyclopropyl]methanol
CID 68922564
4-butyl-8-methyl-7-phenylmethoxychromen-2-one
CID 2902407
3-(2-chloroethyl)-4-[(4-fluorophenyl)methoxy]-1,2-benzoxazole
CID 39097386
2-bromo-3-methyl-4-phenylmethoxyphenol
CID 150350676
N-methylmethanamine;2-[[7-methyl-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile
CID 68922754
6-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]pyridine-3-carbonitrile;but-2-enedioic acid;N-methylmethanamine
CID 68923625
N-fluoro-4-hydroxy-8-methyl-2-oxo-N-phenyl-7-phenylmethoxychromene-3-carboxamide
CID 57126626
2-[2-(3-aminophenyl)ethyl]-3,8-dimethyl-7-phenylmethoxychromen-4-one
CID 144577684
4-[[3-[2-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]piperidin-4-yl]ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine;dihydrochloride
CID 68922837

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-7-methyl-6-phenylmethoxy-1,2-benzoxazole?
The IUPAC name of 3-(2-chloroethyl)-7-methyl-6-phenylmethoxy-1,2-benzoxazole (CID 39097456) is 3-(2-chloroethyl)-7-methyl-6-phenylmethoxy-1,2-benzoxazole.
What is the SMILES notation for 3-(2-chloroethyl)-7-methyl-6-phenylmethoxy-1,2-benzoxazole?
The canonical SMILES for 3-(2-chloroethyl)-7-methyl-6-phenylmethoxy-1,2-benzoxazole is Cc1c(OCc2ccccc2)ccc2c(CCCl)noc12.
What is the InChIKey of 3-(2-chloroethyl)-7-methyl-6-phenylmethoxy-1,2-benzoxazole?
The InChIKey is YMFZRQOXEDZOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c1-12-16(20-11-13-5-3-2-4-6-13)8-7-14-15(9-10-18)19-21-17(12)14/h2-8H,9-11H2,1H3.
What are the key properties of 3-(2-chloroethyl)-7-methyl-6-phenylmethoxy-1,2-benzoxazole?
3-(2-chloroethyl)-7-methyl-6-phenylmethoxy-1,2-benzoxazole has a molecular weight of 301.77 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-7-methyl-6-phenylmethoxy-1,2-benzoxazole is sourced from PubChem (CID 39097456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).