methyl 2-phenyl-2-(4-quinazolin-4-yloxybutoxy)acetate

C21H22N2O4 — CID 171785697

IUPACmethyl 2-phenyl-2-(4-quinazolin-4-yloxybutoxy)acetate
SMILESCOC(=O)C(OCCCCOc1ncnc2ccccc12)c1ccccc1
InChIInChI=1S/C21H22N2O4/c1-25-21(24)19(16-9-3-2-4-10-16)26-13-7-8-14-27-20-17-11-5-6-12-18(17)22-15-23-20/h2-6,9-12,15,19H,7-8,13-14H2,1H3
InChIKeyFVGJXLATPNVUMH-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.72
Rot. Bonds9

About methyl 2-phenyl-2-(4-quinazolin-4-yloxybutoxy)acetate

methyl 2-phenyl-2-(4-quinazolin-4-yloxybutoxy)acetate (PubChem CID 171785697) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is methyl 2-phenyl-2-(4-quinazolin-4-yloxybutoxy)acetate.

Molecular Properties

Compound Namemethyl 2-phenyl-2-(4-quinazolin-4-yloxybutoxy)acetate
PubChem CID171785697
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Namemethyl 2-phenyl-2-(4-quinazolin-4-yloxybutoxy)acetate
SMILESCOC(=O)C(OCCCCOc1ncnc2ccccc12)c1ccccc1
InChIInChI=1S/C21H22N2O4/c1-25-21(24)19(16-9-3-2-4-10-16)26-13-7-8-14-27-20-17-11-5-6-12-18(17)22-15-23-20/h2-6,9-12,15,19H,7-8,13-14H2,1H3
InChIKeyFVGJXLATPNVUMH-UHFFFAOYSA-N
XLogP3.72
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 2-phenyl-2-(4-quinazolin-4-yloxybutoxy)acetate?
The IUPAC name of methyl 2-phenyl-2-(4-quinazolin-4-yloxybutoxy)acetate (CID 171785697) is methyl 2-phenyl-2-(4-quinazolin-4-yloxybutoxy)acetate.
What is the SMILES notation for methyl 2-phenyl-2-(4-quinazolin-4-yloxybutoxy)acetate?
The canonical SMILES for methyl 2-phenyl-2-(4-quinazolin-4-yloxybutoxy)acetate is COC(=O)C(OCCCCOc1ncnc2ccccc12)c1ccccc1.
What is the InChIKey of methyl 2-phenyl-2-(4-quinazolin-4-yloxybutoxy)acetate?
The InChIKey is FVGJXLATPNVUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-25-21(24)19(16-9-3-2-4-10-16)26-13-7-8-14-27-20-17-11-5-6-12-18(17)22-15-23-20/h2-6,9-12,15,19H,7-8,13-14H2,1H3.
What are the key properties of methyl 2-phenyl-2-(4-quinazolin-4-yloxybutoxy)acetate?
methyl 2-phenyl-2-(4-quinazolin-4-yloxybutoxy)acetate has a molecular weight of 366.42 g/mol, XLogP of 3.72, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyl-2-(4-quinazolin-4-yloxybutoxy)acetate is sourced from PubChem (CID 171785697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).