5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-fluoroquinazolin-6-yl]furan-2-carbaldehyde

C26H16ClF2N3O3 — CID 22018105

About 5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-fluoroquinazolin-6-yl]furan-2-carbaldehyde

5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-fluoroquinazolin-6-yl]furan-2-carbaldehyde (PubChem CID 22018105) has the molecular formula C26H16ClF2N3O3 and a molecular weight of 491.88 g/mol. Its IUPAC name is 5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-fluoroquinazolin-6-yl]furan-2-carbaldehyde.

Molecular Properties

• Compound Name: 5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-fluoroquinazolin-6-yl]furan-2-carbaldehyde
• PubChem CID: 22018105
• Molecular Formula: C26H16ClF2N3O3
• Molecular Weight: 491.88 g/mol
• Exact Mass: 491.08
• IUPAC Name: 5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-fluoroquinazolin-6-yl]furan-2-carbaldehyde
• SMILES: O=Cc1ccc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cc2F)o1
• InChI: InChI=1S/C26H16ClF2N3O3/c27-21-9-17(4-6-25(21)34-13-15-2-1-3-16(28)8-15)32-26-20-10-19(24-7-5-18(12-33)35-24)22(29)11-23(20)30-14-31-26/h1-12,14H,13H2,(H,30,31,32)
• InChIKey: KYQPDPFVNRETJX-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.88
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-fluoroquinazolin-6-yl]furan-2-carbaldehyde?

The IUPAC name of 5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-fluoroquinazolin-6-yl]furan-2-carbaldehyde (CID 22018105) is 5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-fluoroquinazolin-6-yl]furan-2-carbaldehyde.

What is the SMILES notation for 5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-fluoroquinazolin-6-yl]furan-2-carbaldehyde?

The canonical SMILES for 5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-fluoroquinazolin-6-yl]furan-2-carbaldehyde is O=Cc1ccc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cc2F)o1.

What is the InChIKey of 5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-fluoroquinazolin-6-yl]furan-2-carbaldehyde?

The InChIKey is KYQPDPFVNRETJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClF2N3O3/c27-21-9-17(4-6-25(21)34-13-15-2-1-3-16(28)8-15)32-26-20-10-19(24-7-5-18(12-33)35-24)22(29)11-23(20)30-14-31-26/h1-12,14H,13H2,(H,30,31,32).

What are the key properties of 5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-fluoroquinazolin-6-yl]furan-2-carbaldehyde?

5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-fluoroquinazolin-6-yl]furan-2-carbaldehyde has a molecular weight of 491.88 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-fluoroquinazolin-6-yl]furan-2-carbaldehyde is sourced from PubChem (CID 22018105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).