ethyl 7-[4-chloro-7-(oxolan-3-yloxy)quinazolin-6-yl]oxyheptanoate

C21H27ClN2O5 — CID 141439252

IUPACethyl 7-[4-chloro-7-(oxolan-3-yloxy)quinazolin-6-yl]oxyheptanoate
SMILESCCOC(=O)CCCCCCOc1cc2c(Cl)ncnc2cc1OC1CCOC1
InChIInChI=1S/C21H27ClN2O5/c1-2-27-20(25)7-5-3-4-6-9-28-18-11-16-17(23-14-24-21(16)22)12-19(18)29-15-8-10-26-13-15/h11-12,14-15H,2-10,13H2,1H3
InChIKeyLRHDUYXKBKKQMZ-UHFFFAOYSA-N
MW422.91 g/mol
LogP4.34
Rot. Bonds11

About ethyl 7-[4-chloro-7-(oxolan-3-yloxy)quinazolin-6-yl]oxyheptanoate

ethyl 7-[4-chloro-7-(oxolan-3-yloxy)quinazolin-6-yl]oxyheptanoate (PubChem CID 141439252) has the molecular formula C21H27ClN2O5 and a molecular weight of 422.91 g/mol. Its IUPAC name is ethyl 7-[4-chloro-7-(oxolan-3-yloxy)quinazolin-6-yl]oxyheptanoate.

Molecular Properties

Compound Nameethyl 7-[4-chloro-7-(oxolan-3-yloxy)quinazolin-6-yl]oxyheptanoate
PubChem CID141439252
Molecular FormulaC21H27ClN2O5
Molecular Weight422.91 g/mol
Exact Mass422.16
IUPAC Nameethyl 7-[4-chloro-7-(oxolan-3-yloxy)quinazolin-6-yl]oxyheptanoate
SMILESCCOC(=O)CCCCCCOc1cc2c(Cl)ncnc2cc1OC1CCOC1
InChIInChI=1S/C21H27ClN2O5/c1-2-27-20(25)7-5-3-4-6-9-28-18-11-16-17(23-14-24-21(16)22)12-19(18)29-15-8-10-26-13-15/h11-12,14-15H,2-10,13H2,1H3
InChIKeyLRHDUYXKBKKQMZ-UHFFFAOYSA-N
XLogP4.34
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 ethyl 7-[4-chloro-7-(oxolan-3-yloxy)quinazolin-6-yl]oxyheptanoate?
The IUPAC name of ethyl 7-[4-chloro-7-(oxolan-3-yloxy)quinazolin-6-yl]oxyheptanoate (CID 141439252) is ethyl 7-[4-chloro-7-(oxolan-3-yloxy)quinazolin-6-yl]oxyheptanoate.
What is the SMILES notation for ethyl 7-[4-chloro-7-(oxolan-3-yloxy)quinazolin-6-yl]oxyheptanoate?
The canonical SMILES for ethyl 7-[4-chloro-7-(oxolan-3-yloxy)quinazolin-6-yl]oxyheptanoate is CCOC(=O)CCCCCCOc1cc2c(Cl)ncnc2cc1OC1CCOC1.
What is the InChIKey of ethyl 7-[4-chloro-7-(oxolan-3-yloxy)quinazolin-6-yl]oxyheptanoate?
The InChIKey is LRHDUYXKBKKQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O5/c1-2-27-20(25)7-5-3-4-6-9-28-18-11-16-17(23-14-24-21(16)22)12-19(18)29-15-8-10-26-13-15/h11-12,14-15H,2-10,13H2,1H3.
What are the key properties of ethyl 7-[4-chloro-7-(oxolan-3-yloxy)quinazolin-6-yl]oxyheptanoate?
ethyl 7-[4-chloro-7-(oxolan-3-yloxy)quinazolin-6-yl]oxyheptanoate has a molecular weight of 422.91 g/mol, XLogP of 4.34, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4-chloro-7-(oxolan-3-yloxy)quinazolin-6-yl]oxyheptanoate is sourced from PubChem (CID 141439252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).