2-(4,5-dihydrobenzo[g][1,2]benzoxazol-7-yloxy)ethyl acetate;hydrochloride

C15H16ClNO4 — CID 90675202

IUPAC2-(4,5-dihydrobenzo[g][1,2]benzoxazol-7-yloxy)ethyl acetate;hydrochloride
SMILESCC(=O)OCCOc1ccc2c(c1)CCc1cnoc1-2.Cl
InChIInChI=1S/C15H15NO4.ClH/c1-10(17)18-6-7-19-13-4-5-14-11(8-13)2-3-12-9-16-20-15(12)14;/h4-5,8-9H,2-3,6-7H2,1H3;1H
InChIKeyBTCJUWXVZGDZFH-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.80
Rot. Bonds4

About 2-(4,5-dihydrobenzo[g][1,2]benzoxazol-7-yloxy)ethyl acetate;hydrochloride

2-(4,5-dihydrobenzo[g][1,2]benzoxazol-7-yloxy)ethyl acetate;hydrochloride (PubChem CID 90675202) has the molecular formula C15H16ClNO4 and a molecular weight of 309.75 g/mol. Its IUPAC name is 2-(4,5-dihydrobenzo[g][1,2]benzoxazol-7-yloxy)ethyl acetate;hydrochloride.

Molecular Properties

Compound Name2-(4,5-dihydrobenzo[g][1,2]benzoxazol-7-yloxy)ethyl acetate;hydrochloride
PubChem CID90675202
Molecular FormulaC15H16ClNO4
Molecular Weight309.75 g/mol
Exact Mass309.08
IUPAC Name2-(4,5-dihydrobenzo[g][1,2]benzoxazol-7-yloxy)ethyl acetate;hydrochloride
SMILESCC(=O)OCCOc1ccc2c(c1)CCc1cnoc1-2.Cl
InChIInChI=1S/C15H15NO4.ClH/c1-10(17)18-6-7-19-13-4-5-14-11(8-13)2-3-12-9-16-20-15(12)14;/h4-5,8-9H,2-3,6-7H2,1H3;1H
InChIKeyBTCJUWXVZGDZFH-UHFFFAOYSA-N
XLogP2.80
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydrobenzo[g][1,2]benzoxazol-7-yloxy)ethyl acetate;hydrochloride?
The IUPAC name of 2-(4,5-dihydrobenzo[g][1,2]benzoxazol-7-yloxy)ethyl acetate;hydrochloride (CID 90675202) is 2-(4,5-dihydrobenzo[g][1,2]benzoxazol-7-yloxy)ethyl acetate;hydrochloride.
What is the SMILES notation for 2-(4,5-dihydrobenzo[g][1,2]benzoxazol-7-yloxy)ethyl acetate;hydrochloride?
The canonical SMILES for 2-(4,5-dihydrobenzo[g][1,2]benzoxazol-7-yloxy)ethyl acetate;hydrochloride is CC(=O)OCCOc1ccc2c(c1)CCc1cnoc1-2.Cl.
What is the InChIKey of 2-(4,5-dihydrobenzo[g][1,2]benzoxazol-7-yloxy)ethyl acetate;hydrochloride?
The InChIKey is BTCJUWXVZGDZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4.ClH/c1-10(17)18-6-7-19-13-4-5-14-11(8-13)2-3-12-9-16-20-15(12)14;/h4-5,8-9H,2-3,6-7H2,1H3;1H.
What are the key properties of 2-(4,5-dihydrobenzo[g][1,2]benzoxazol-7-yloxy)ethyl acetate;hydrochloride?
2-(4,5-dihydrobenzo[g][1,2]benzoxazol-7-yloxy)ethyl acetate;hydrochloride has a molecular weight of 309.75 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydrobenzo[g][1,2]benzoxazol-7-yloxy)ethyl acetate;hydrochloride is sourced from PubChem (CID 90675202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).