7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxyheptanal

C29H29ClFN3O4 — CID 143645773

About 7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxyheptanal

7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxyheptanal (PubChem CID 143645773) has the molecular formula C29H29ClFN3O4 and a molecular weight of 538.02 g/mol. Its IUPAC name is 7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxyheptanal.

Molecular Properties

• Compound Name: 7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxyheptanal
• PubChem CID: 143645773
• Molecular Formula: C29H29ClFN3O4
• Molecular Weight: 538.02 g/mol
• Exact Mass: 537.18
• IUPAC Name: 7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxyheptanal
• SMILES: COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1OCCCCCCC=O
• InChI: InChI=1S/C29H29ClFN3O4/c1-36-27-17-25-23(16-28(27)37-13-6-4-2-3-5-12-35)29(33-19-32-25)34-22-10-11-26(24(30)15-22)38-18-20-8-7-9-21(31)14-20/h7-12,14-17,19H,2-6,13,18H2,1H3,(H,32,33,34)
• InChIKey: COISYSBJNVIIFP-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 82.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.02
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxyheptanal?

The IUPAC name of 7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxyheptanal (CID 143645773) is 7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxyheptanal.

What is the SMILES notation for 7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxyheptanal?

The canonical SMILES for 7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxyheptanal is COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1OCCCCCCC=O.

What is the InChIKey of 7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxyheptanal?

The InChIKey is COISYSBJNVIIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN3O4/c1-36-27-17-25-23(16-28(27)37-13-6-4-2-3-5-12-35)29(33-19-32-25)34-22-10-11-26(24(30)15-22)38-18-20-8-7-9-21(31)14-20/h7-12,14-17,19H,2-6,13,18H2,1H3,(H,32,33,34).

What are the key properties of 7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxyheptanal?

7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxyheptanal has a molecular weight of 538.02 g/mol, XLogP of 7.28, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxyheptanal is sourced from PubChem (CID 143645773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).