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

C52H43N3O8 — CID 73335503

IUPAC2-[7-[2-[2-(3-benzoylphenyl)propanoyloxy]ethoxy]-4-(3-ethynylanilino)quinazolin-6-yl]oxyethyl 2-(3-benzoylphenyl)propanoate
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)C(C)c4cccc(C(=O)c5ccccc5)c4)c(OCCOC(=O)C(C)c4cccc(C(=O)c5ccccc5)c4)cc23)c1
InChIInChI=1S/C52H43N3O8/c1-4-36-14-11-23-43(28-36)55-50-44-31-46(60-24-26-62-51(58)34(2)39-19-12-21-41(29-39)48(56)37-15-7-5-8-16-37)47(32-45(44)53-33-54-50)61-25-27-63-52(59)35(3)40-20-13-22-42(30-40)49(57)38-17-9-6-10-18-38/h1,5-23,28-35H,24-27H2,2-3H3,(H,53,54,55)
InChIKeyLNXIKJZTCNQHIO-UHFFFAOYSA-N
MW837.93 g/mol
LogP9.27
Rot. Bonds18

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

2-[7-[2-[2-(3-benzoylphenyl)propanoyloxy]ethoxy]-4-(3-ethynylanilino)quinazolin-6-yl]oxyethyl 2-(3-benzoylphenyl)propanoate (PubChem CID 73335503) has the molecular formula C52H43N3O8 and a molecular weight of 837.93 g/mol. Its IUPAC name is 2-[7-[2-[2-(3-benzoylphenyl)propanoyloxy]ethoxy]-4-(3-ethynylanilino)quinazolin-6-yl]oxyethyl 2-(3-benzoylphenyl)propanoate.

Molecular Properties

Compound Name2-[7-[2-[2-(3-benzoylphenyl)propanoyloxy]ethoxy]-4-(3-ethynylanilino)quinazolin-6-yl]oxyethyl 2-(3-benzoylphenyl)propanoate
PubChem CID73335503
Molecular FormulaC52H43N3O8
Molecular Weight837.93 g/mol
Exact Mass837.31
IUPAC Name2-[7-[2-[2-(3-benzoylphenyl)propanoyloxy]ethoxy]-4-(3-ethynylanilino)quinazolin-6-yl]oxyethyl 2-(3-benzoylphenyl)propanoate
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)C(C)c4cccc(C(=O)c5ccccc5)c4)c(OCCOC(=O)C(C)c4cccc(C(=O)c5ccccc5)c4)cc23)c1
InChIInChI=1S/C52H43N3O8/c1-4-36-14-11-23-43(28-36)55-50-44-31-46(60-24-26-62-51(58)34(2)39-19-12-21-41(29-39)48(56)37-15-7-5-8-16-37)47(32-45(44)53-33-54-50)61-25-27-63-52(59)35(3)40-20-13-22-42(30-40)49(57)38-17-9-6-10-18-38/h1,5-23,28-35H,24-27H2,2-3H3,(H,53,54,55)
InChIKeyLNXIKJZTCNQHIO-UHFFFAOYSA-N
XLogP9.27
TPSA143.01 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.93
LogP ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[7-[2-[2-(3-benzoylphenyl)propanoyloxy]ethoxy]-4-(3-ethynylanilino)quinazolin-6-yl]oxyethyl 2-(3-benzoylphenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-[2-(3-benzoylphenyl)propanoyloxy]ethoxy]-4-(3-ethynylanilino)quinazolin-6-yl]oxyethyl 2-(3-benzoylphenyl)propanoate?
The IUPAC name of 2-[7-[2-[2-(3-benzoylphenyl)propanoyloxy]ethoxy]-4-(3-ethynylanilino)quinazolin-6-yl]oxyethyl 2-(3-benzoylphenyl)propanoate (CID 73335503) is 2-[7-[2-[2-(3-benzoylphenyl)propanoyloxy]ethoxy]-4-(3-ethynylanilino)quinazolin-6-yl]oxyethyl 2-(3-benzoylphenyl)propanoate.
What is the SMILES notation for 2-[7-[2-[2-(3-benzoylphenyl)propanoyloxy]ethoxy]-4-(3-ethynylanilino)quinazolin-6-yl]oxyethyl 2-(3-benzoylphenyl)propanoate?
The canonical SMILES for 2-[7-[2-[2-(3-benzoylphenyl)propanoyloxy]ethoxy]-4-(3-ethynylanilino)quinazolin-6-yl]oxyethyl 2-(3-benzoylphenyl)propanoate is C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)C(C)c4cccc(C(=O)c5ccccc5)c4)c(OCCOC(=O)C(C)c4cccc(C(=O)c5ccccc5)c4)cc23)c1.
What is the InChIKey of 2-[7-[2-[2-(3-benzoylphenyl)propanoyloxy]ethoxy]-4-(3-ethynylanilino)quinazolin-6-yl]oxyethyl 2-(3-benzoylphenyl)propanoate?
The InChIKey is LNXIKJZTCNQHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H43N3O8/c1-4-36-14-11-23-43(28-36)55-50-44-31-46(60-24-26-62-51(58)34(2)39-19-12-21-41(29-39)48(56)37-15-7-5-8-16-37)47(32-45(44)53-33-54-50)61-25-27-63-52(59)35(3)40-20-13-22-42(30-40)49(57)38-17-9-6-10-18-38/h1,5-23,28-35H,24-27H2,2-3H3,(H,53,54,55).
What are the key properties of 2-[7-[2-[2-(3-benzoylphenyl)propanoyloxy]ethoxy]-4-(3-ethynylanilino)quinazolin-6-yl]oxyethyl 2-(3-benzoylphenyl)propanoate?
2-[7-[2-[2-(3-benzoylphenyl)propanoyloxy]ethoxy]-4-(3-ethynylanilino)quinazolin-6-yl]oxyethyl 2-(3-benzoylphenyl)propanoate has a molecular weight of 837.93 g/mol, XLogP of 9.27, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[2-[2-(3-benzoylphenyl)propanoyloxy]ethoxy]-4-(3-ethynylanilino)quinazolin-6-yl]oxyethyl 2-(3-benzoylphenyl)propanoate is sourced from PubChem (CID 73335503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).