2-acetyloxy-3-[2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethyl]benzoic acid

C30H27N3O7 — CID 141347480

About 2-acetyloxy-3-[2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethyl]benzoic acid

2-acetyloxy-3-[2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethyl]benzoic acid (PubChem CID 141347480) has the molecular formula C30H27N3O7 and a molecular weight of 541.56 g/mol. Its IUPAC name is 2-acetyloxy-3-[2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethyl]benzoic acid.

Molecular Properties

• Compound Name: 2-acetyloxy-3-[2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethyl]benzoic acid
• PubChem CID: 141347480
• Molecular Formula: C30H27N3O7
• Molecular Weight: 541.56 g/mol
• Exact Mass: 541.18
• IUPAC Name: 2-acetyloxy-3-[2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethyl]benzoic acid
• SMILES: C#Cc1cccc(Nc2ncnc3cc(OCCc4cccc(C(=O)O)c4OC(C)=O)c(OCCOC)cc23)c1
• InChI: InChI=1S/C30H27N3O7/c1-4-20-7-5-9-22(15-20)33-29-24-16-26(39-14-13-37-3)27(17-25(24)31-18-32-29)38-12-11-21-8-6-10-23(30(35)36)28(21)40-19(2)34/h1,5-10,15-18H,11-14H2,2-3H3,(H,35,36)(H,31,32,33)
• InChIKey: KNAKFAVMEVDWCI-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 129.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.56
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-3-[2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethyl]benzoic acid?

The IUPAC name of 2-acetyloxy-3-[2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethyl]benzoic acid (CID 141347480) is 2-acetyloxy-3-[2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethyl]benzoic acid.

What is the SMILES notation for 2-acetyloxy-3-[2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethyl]benzoic acid?

The canonical SMILES for 2-acetyloxy-3-[2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethyl]benzoic acid is C#Cc1cccc(Nc2ncnc3cc(OCCc4cccc(C(=O)O)c4OC(C)=O)c(OCCOC)cc23)c1.

What is the InChIKey of 2-acetyloxy-3-[2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethyl]benzoic acid?

The InChIKey is KNAKFAVMEVDWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O7/c1-4-20-7-5-9-22(15-20)33-29-24-16-26(39-14-13-37-3)27(17-25(24)31-18-32-29)38-12-11-21-8-6-10-23(30(35)36)28(21)40-19(2)34/h1,5-10,15-18H,11-14H2,2-3H3,(H,35,36)(H,31,32,33).

What are the key properties of 2-acetyloxy-3-[2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethyl]benzoic acid?

2-acetyloxy-3-[2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethyl]benzoic acid has a molecular weight of 541.56 g/mol, XLogP of 4.62, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyloxy-3-[2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethyl]benzoic acid is sourced from PubChem (CID 141347480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).