2-chloro-N-[2-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]-2-fluoroacetamide;4-methylphenol

C25H21Cl2F2N5O3 — CID 142342837

About 2-chloro-N-[2-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]-2-fluoroacetamide;4-methylphenol

2-chloro-N-[2-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]-2-fluoroacetamide;4-methylphenol (PubChem CID 142342837) has the molecular formula C25H21Cl2F2N5O3 and a molecular weight of 548.38 g/mol. Its IUPAC name is 2-chloro-N-[2-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]-2-fluoroacetamide;4-methylphenol.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]-2-fluoroacetamide;4-methylphenol
• PubChem CID: 142342837
• Molecular Formula: C25H21Cl2F2N5O3
• Molecular Weight: 548.38 g/mol
• Exact Mass: 547.10
• IUPAC Name: 2-chloro-N-[2-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]-2-fluoroacetamide;4-methylphenol
• SMILES: Cc1ccc(O)cc1.O=C(CNC(=O)C(F)Cl)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
• InChI: InChI=1S/C18H13Cl2F2N5O2.C7H8O/c19-12-6-10(1-3-13(12)21)27-17-11-5-9(2-4-14(11)24-8-25-17)26-15(28)7-23-18(29)16(20)22;1-6-2-4-7(8)5-3-6/h1-6,8,16H,7H2,(H,23,29)(H,26,28)(H,24,25,27);2-5,8H,1H3
• InChIKey: NKMIQPRSVCOJGY-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 116.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.38
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]-2-fluoroacetamide;4-methylphenol?

The IUPAC name of 2-chloro-N-[2-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]-2-fluoroacetamide;4-methylphenol (CID 142342837) is 2-chloro-N-[2-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]-2-fluoroacetamide;4-methylphenol.

What is the SMILES notation for 2-chloro-N-[2-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]-2-fluoroacetamide;4-methylphenol?

The canonical SMILES for 2-chloro-N-[2-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]-2-fluoroacetamide;4-methylphenol is Cc1ccc(O)cc1.O=C(CNC(=O)C(F)Cl)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1.

What is the InChIKey of 2-chloro-N-[2-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]-2-fluoroacetamide;4-methylphenol?

The InChIKey is NKMIQPRSVCOJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F2N5O2.C7H8O/c19-12-6-10(1-3-13(12)21)27-17-11-5-9(2-4-14(11)24-8-25-17)26-15(28)7-23-18(29)16(20)22;1-6-2-4-7(8)5-3-6/h1-6,8,16H,7H2,(H,23,29)(H,26,28)(H,24,25,27);2-5,8H,1H3.

What are the key properties of 2-chloro-N-[2-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]-2-fluoroacetamide;4-methylphenol?

2-chloro-N-[2-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]-2-fluoroacetamide;4-methylphenol has a molecular weight of 548.38 g/mol, XLogP of 5.46, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]-2-fluoroacetamide;4-methylphenol is sourced from PubChem (CID 142342837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).