methyl 4-[4-(2-quinazolin-4-yloxyethyl)phenyl]butanoate;4-[4-(2-quinazolin-4-yloxyethyl)phenyl]butan-1-ol

C41H44N4O5 — CID 162099708

IUPACmethyl 4-[4-(2-quinazolin-4-yloxyethyl)phenyl]butanoate;4-[4-(2-quinazolin-4-yloxyethyl)phenyl]butan-1-ol
SMILESCOC(=O)CCCc1ccc(CCOc2ncnc3ccccc23)cc1.OCCCCc1ccc(CCOc2ncnc3ccccc23)cc1
InChIInChI=1S/C21H22N2O3.C20H22N2O2/c1-25-20(24)8-4-5-16-9-11-17(12-10-16)13-14-26-21-18-6-2-3-7-19(18)22-15-23-21;23-13-4-3-5-16-8-10-17(11-9-16)12-14-24-20-18-6-1-2-7-19(18)21-15-22-20/h2-3,6-7,9-12,15H,4-5,8,13-14H2,1H3;1-2,6-11,15,23H,3-5,12-14H2
InChIKeyZESGSZVERCNRPD-UHFFFAOYSA-N
MW672.83 g/mol
LogP7.31
Rot. Bonds16

About methyl 4-[4-(2-quinazolin-4-yloxyethyl)phenyl]butanoate;4-[4-(2-quinazolin-4-yloxyethyl)phenyl]butan-1-ol

methyl 4-[4-(2-quinazolin-4-yloxyethyl)phenyl]butanoate;4-[4-(2-quinazolin-4-yloxyethyl)phenyl]butan-1-ol (PubChem CID 162099708) has the molecular formula C41H44N4O5 and a molecular weight of 672.83 g/mol. Its IUPAC name is methyl 4-[4-(2-quinazolin-4-yloxyethyl)phenyl]butanoate;4-[4-(2-quinazolin-4-yloxyethyl)phenyl]butan-1-ol.

Molecular Properties

Compound Namemethyl 4-[4-(2-quinazolin-4-yloxyethyl)phenyl]butanoate;4-[4-(2-quinazolin-4-yloxyethyl)phenyl]butan-1-ol
PubChem CID162099708
Molecular FormulaC41H44N4O5
Molecular Weight672.83 g/mol
Exact Mass672.33
IUPAC Namemethyl 4-[4-(2-quinazolin-4-yloxyethyl)phenyl]butanoate;4-[4-(2-quinazolin-4-yloxyethyl)phenyl]butan-1-ol
SMILESCOC(=O)CCCc1ccc(CCOc2ncnc3ccccc23)cc1.OCCCCc1ccc(CCOc2ncnc3ccccc23)cc1
InChIInChI=1S/C21H22N2O3.C20H22N2O2/c1-25-20(24)8-4-5-16-9-11-17(12-10-16)13-14-26-21-18-6-2-3-7-19(18)22-15-23-21;23-13-4-3-5-16-8-10-17(11-9-16)12-14-24-20-18-6-1-2-7-19(18)21-15-22-20/h2-3,6-7,9-12,15H,4-5,8,13-14H2,1H3;1-2,6-11,15,23H,3-5,12-14H2
InChIKeyZESGSZVERCNRPD-UHFFFAOYSA-N
XLogP7.31
TPSA116.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.83
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 4-[4-(2-quinazolin-4-yloxyethyl)phenyl]butanoate;4-[4-(2-quinazolin-4-yloxyethyl)phenyl]butan-1-ol with MolForge

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Related Compounds

butan-1-ol;4-[2-(4-methylphenyl)ethoxy]quinazoline
CID 143095074
tert-butyl-dimethyl-[4-[4-(2-quinazolin-4-yloxyethyl)phenyl]butoxy]silane
CID 59678692
tert-butyl-dimethyl-[4-[4-(2-quinazolin-4-yloxyethyl)phenyl]butoxy]silane;2-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]ethanol;4-chloroquinazoline
CID 159619273
4-(2-quinazolin-4-yloxyethyl)benzonitrile
CID 67619603
N-methyl-2-quinazolin-4-yloxyacetamide
CID 2422162
methyl 2-phenyl-2-(4-quinazolin-4-yloxybutoxy)acetate
CID 171785697
4-(5-bromopentoxy)quinazoline
CID 163216994
methyl 4-[4-[(R)-amino(phenyl)methyl]phenyl]butanoate
CID 10589054
methyl 4-[4-(2-fluorobenzoyl)phenyl]butanoate
CID 10851758
N-ethyl-2-quinazolin-4-yloxyethanamine
CID 62347961
methyl 4-[4-(2-bromoethyl)phenyl]butanoate
CID 174537803
methyl 5-(3H-imidazo[4,5-c]quinolin-2-yl)pentanoate
CID 67836238

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-quinazolin-4-yloxyethyl)phenyl]butanoate;4-[4-(2-quinazolin-4-yloxyethyl)phenyl]butan-1-ol?
The IUPAC name of methyl 4-[4-(2-quinazolin-4-yloxyethyl)phenyl]butanoate;4-[4-(2-quinazolin-4-yloxyethyl)phenyl]butan-1-ol (CID 162099708) is methyl 4-[4-(2-quinazolin-4-yloxyethyl)phenyl]butanoate;4-[4-(2-quinazolin-4-yloxyethyl)phenyl]butan-1-ol.
What is the SMILES notation for methyl 4-[4-(2-quinazolin-4-yloxyethyl)phenyl]butanoate;4-[4-(2-quinazolin-4-yloxyethyl)phenyl]butan-1-ol?
The canonical SMILES for methyl 4-[4-(2-quinazolin-4-yloxyethyl)phenyl]butanoate;4-[4-(2-quinazolin-4-yloxyethyl)phenyl]butan-1-ol is COC(=O)CCCc1ccc(CCOc2ncnc3ccccc23)cc1.OCCCCc1ccc(CCOc2ncnc3ccccc23)cc1.
What is the InChIKey of methyl 4-[4-(2-quinazolin-4-yloxyethyl)phenyl]butanoate;4-[4-(2-quinazolin-4-yloxyethyl)phenyl]butan-1-ol?
The InChIKey is ZESGSZVERCNRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3.C20H22N2O2/c1-25-20(24)8-4-5-16-9-11-17(12-10-16)13-14-26-21-18-6-2-3-7-19(18)22-15-23-21;23-13-4-3-5-16-8-10-17(11-9-16)12-14-24-20-18-6-1-2-7-19(18)21-15-22-20/h2-3,6-7,9-12,15H,4-5,8,13-14H2,1H3;1-2,6-11,15,23H,3-5,12-14H2.
What are the key properties of methyl 4-[4-(2-quinazolin-4-yloxyethyl)phenyl]butanoate;4-[4-(2-quinazolin-4-yloxyethyl)phenyl]butan-1-ol?
methyl 4-[4-(2-quinazolin-4-yloxyethyl)phenyl]butanoate;4-[4-(2-quinazolin-4-yloxyethyl)phenyl]butan-1-ol has a molecular weight of 672.83 g/mol, XLogP of 7.31, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-quinazolin-4-yloxyethyl)phenyl]butanoate;4-[4-(2-quinazolin-4-yloxyethyl)phenyl]butan-1-ol is sourced from PubChem (CID 162099708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).