2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate

C43H44N4O6 — CID 73335502

IUPAC2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)c4ccc(C(=O)Nc5ccc6c(c5)C(C)(C)CCC6(C)C)cc4)c(OCCOC)cc23)c1
InChIInChI=1S/C43H44N4O6/c1-7-28-9-8-10-31(23-28)46-39-33-25-37(51-20-19-50-6)38(26-36(33)44-27-45-39)52-21-22-53-41(49)30-13-11-29(12-14-30)40(48)47-32-15-16-34-35(24-32)43(4,5)18-17-42(34,2)3/h1,8-16,23-27H,17-22H2,2-6H3,(H,47,48)(H,44,45,46)
InChIKeyBOCGDIORWNNYOP-UHFFFAOYSA-N
MW712.85 g/mol
LogP8.22
Rot. Bonds13

About 2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate

2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate (PubChem CID 73335502) has the molecular formula C43H44N4O6 and a molecular weight of 712.85 g/mol. Its IUPAC name is 2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate.

Molecular Properties

Compound Name2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate
PubChem CID73335502
Molecular FormulaC43H44N4O6
Molecular Weight712.85 g/mol
Exact Mass712.33
IUPAC Name2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)c4ccc(C(=O)Nc5ccc6c(c5)C(C)(C)CCC6(C)C)cc4)c(OCCOC)cc23)c1
InChIInChI=1S/C43H44N4O6/c1-7-28-9-8-10-31(23-28)46-39-33-25-37(51-20-19-50-6)38(26-36(33)44-27-45-39)52-21-22-53-41(49)30-13-11-29(12-14-30)40(48)47-32-15-16-34-35(24-32)43(4,5)18-17-42(34,2)3/h1,8-16,23-27H,17-22H2,2-6H3,(H,47,48)(H,44,45,46)
InChIKeyBOCGDIORWNNYOP-UHFFFAOYSA-N
XLogP8.22
TPSA120.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.85
LogP ≤ 58.22
H-Bond Donors ≤ 52
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)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate?
The IUPAC name of 2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate (CID 73335502) is 2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate.
What is the SMILES notation for 2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate?
The canonical SMILES for 2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate is C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)c4ccc(C(=O)Nc5ccc6c(c5)C(C)(C)CCC6(C)C)cc4)c(OCCOC)cc23)c1.
What is the InChIKey of 2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate?
The InChIKey is BOCGDIORWNNYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44N4O6/c1-7-28-9-8-10-31(23-28)46-39-33-25-37(51-20-19-50-6)38(26-36(33)44-27-45-39)52-21-22-53-41(49)30-13-11-29(12-14-30)40(48)47-32-15-16-34-35(24-32)43(4,5)18-17-42(34,2)3/h1,8-16,23-27H,17-22H2,2-6H3,(H,47,48)(H,44,45,46).
What are the key properties of 2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate?
2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate has a molecular weight of 712.85 g/mol, XLogP of 8.22, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate is sourced from PubChem (CID 73335502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).