2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl 2-(3-benzoylphenyl)propanoate

C37H33N3O6 — CID 73335094

IUPAC2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl 2-(3-benzoylphenyl)propanoate
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC(=O)C(C)c4cccc(C(=O)c5ccccc5)c4)cc23)c1
InChIInChI=1S/C37H33N3O6/c1-4-26-10-8-15-30(20-26)40-36-31-22-33(34(44-17-16-43-3)23-32(31)38-24-39-36)45-18-19-46-37(42)25(2)28-13-9-14-29(21-28)35(41)27-11-6-5-7-12-27/h1,5-15,20-25H,16-19H2,2-3H3,(H,38,39,40)
InChIKeyLHVGZJGHLCZERS-UHFFFAOYSA-N
MW615.69 g/mol
LogP6.34
Rot. Bonds14

About 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl 2-(3-benzoylphenyl)propanoate

2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl 2-(3-benzoylphenyl)propanoate (PubChem CID 73335094) has the molecular formula C37H33N3O6 and a molecular weight of 615.69 g/mol. Its IUPAC name is 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl 2-(3-benzoylphenyl)propanoate.

Molecular Properties

Compound Name2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl 2-(3-benzoylphenyl)propanoate
PubChem CID73335094
Molecular FormulaC37H33N3O6
Molecular Weight615.69 g/mol
Exact Mass615.24
IUPAC Name2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl 2-(3-benzoylphenyl)propanoate
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC(=O)C(C)c4cccc(C(=O)c5ccccc5)c4)cc23)c1
InChIInChI=1S/C37H33N3O6/c1-4-26-10-8-15-30(20-26)40-36-31-22-33(34(44-17-16-43-3)23-32(31)38-24-39-36)45-18-19-46-37(42)25(2)28-13-9-14-29(21-28)35(41)27-11-6-5-7-12-27/h1,5-15,20-25H,16-19H2,2-3H3,(H,38,39,40)
InChIKeyLHVGZJGHLCZERS-UHFFFAOYSA-N
XLogP6.34
TPSA108.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.69
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl 2-(3-benzoylphenyl)propanoate?
The IUPAC name of 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl 2-(3-benzoylphenyl)propanoate (CID 73335094) is 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl 2-(3-benzoylphenyl)propanoate.
What is the SMILES notation for 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl 2-(3-benzoylphenyl)propanoate?
The canonical SMILES for 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl 2-(3-benzoylphenyl)propanoate is C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC(=O)C(C)c4cccc(C(=O)c5ccccc5)c4)cc23)c1.
What is the InChIKey of 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl 2-(3-benzoylphenyl)propanoate?
The InChIKey is LHVGZJGHLCZERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N3O6/c1-4-26-10-8-15-30(20-26)40-36-31-22-33(34(44-17-16-43-3)23-32(31)38-24-39-36)45-18-19-46-37(42)25(2)28-13-9-14-29(21-28)35(41)27-11-6-5-7-12-27/h1,5-15,20-25H,16-19H2,2-3H3,(H,38,39,40).
What are the key properties of 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl 2-(3-benzoylphenyl)propanoate?
2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl 2-(3-benzoylphenyl)propanoate has a molecular weight of 615.69 g/mol, XLogP of 6.34, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl 2-(3-benzoylphenyl)propanoate is sourced from PubChem (CID 73335094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).