6-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-3-methyl-1,3-benzoxazol-2-one

C16H20ClNO3 — CID 103165856

IUPAC6-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCCOC1CC(CC(Cl)c2ccc3c(c2)oc(=O)n3C)C1
InChIInChI=1S/C16H20ClNO3/c1-3-20-12-6-10(7-12)8-13(17)11-4-5-14-15(9-11)21-16(19)18(14)2/h4-5,9-10,12-13H,3,6-8H2,1-2H3
InChIKeyAPCFBCDIPUHFQJ-UHFFFAOYSA-N
MW309.79 g/mol
LogP3.62
Rot. Bonds5

About 6-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-3-methyl-1,3-benzoxazol-2-one

6-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 103165856) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is 6-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID103165856
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name6-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCCOC1CC(CC(Cl)c2ccc3c(c2)oc(=O)n3C)C1
InChIInChI=1S/C16H20ClNO3/c1-3-20-12-6-10(7-12)8-13(17)11-4-5-14-15(9-11)21-16(19)18(14)2/h4-5,9-10,12-13H,3,6-8H2,1-2H3
InChIKeyAPCFBCDIPUHFQJ-UHFFFAOYSA-N
XLogP3.62
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-3-methyl-1,3-benzoxazol-2-one (CID 103165856) is 6-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-3-methyl-1,3-benzoxazol-2-one is CCOC1CC(CC(Cl)c2ccc3c(c2)oc(=O)n3C)C1.
What is the InChIKey of 6-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is APCFBCDIPUHFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-3-20-12-6-10(7-12)8-13(17)11-4-5-14-15(9-11)21-16(19)18(14)2/h4-5,9-10,12-13H,3,6-8H2,1-2H3.
What are the key properties of 6-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-3-methyl-1,3-benzoxazol-2-one?
6-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 309.79 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 103165856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).