(Z)-4-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoic acid

C24H21ClF2N4O5 — CID 59404865

About (Z)-4-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoic acid

(Z)-4-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 59404865) has the molecular formula C24H21ClF2N4O5 and a molecular weight of 518.90 g/mol. Its IUPAC name is (Z)-4-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-4-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoic acid
• PubChem CID: 59404865
• Molecular Formula: C24H21ClF2N4O5
• Molecular Weight: 518.90 g/mol
• Exact Mass: 518.12
• IUPAC Name: (Z)-4-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoic acid
• SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1OC1CCN(C(=O)/C=C\C(=O)O)CC1
• InChI: InChI=1S/C24H21ClF2N4O5/c1-35-18-11-17-14(24(29-12-28-17)30-16-3-2-15(26)22(25)23(16)27)10-19(18)36-13-6-8-31(9-7-13)20(32)4-5-21(33)34/h2-5,10-13H,6-9H2,1H3,(H,33,34)(H,28,29,30)/b5-4-
• InChIKey: RGQZGDIZUHYVKQ-PLNGDYQASA-N
• XLogP: 4.32
• TPSA: 113.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.90
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoic acid?

The IUPAC name of (Z)-4-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoic acid (CID 59404865) is (Z)-4-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoic acid.

What is the SMILES notation for (Z)-4-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoic acid?

The canonical SMILES for (Z)-4-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoic acid is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1OC1CCN(C(=O)/C=C\C(=O)O)CC1.

What is the InChIKey of (Z)-4-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoic acid?

The InChIKey is RGQZGDIZUHYVKQ-PLNGDYQASA-N. The full InChI is InChI=1S/C24H21ClF2N4O5/c1-35-18-11-17-14(24(29-12-28-17)30-16-3-2-15(26)22(25)23(16)27)10-19(18)36-13-6-8-31(9-7-13)20(32)4-5-21(33)34/h2-5,10-13H,6-9H2,1H3,(H,33,34)(H,28,29,30)/b5-4-.

What are the key properties of (Z)-4-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoic acid?

(Z)-4-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 518.90 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 59404865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).