ethyl (E)-3-[6-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate

C26H17F6N3O4 — CID 58439720

About ethyl (E)-3-[6-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate

ethyl (E)-3-[6-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate (PubChem CID 58439720) has the molecular formula C26H17F6N3O4 and a molecular weight of 549.43 g/mol. Its IUPAC name is ethyl (E)-3-[6-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[6-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
• PubChem CID: 58439720
• Molecular Formula: C26H17F6N3O4
• Molecular Weight: 549.43 g/mol
• Exact Mass: 549.11
• IUPAC Name: ethyl (E)-3-[6-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/c1cnc(Oc2ccc3c(c2)c(=O)ncn3Cc2c(F)cc(F)cc2F)c(C(F)(F)F)c1
• InChI: InChI=1S/C26H17F6N3O4/c1-2-38-23(36)6-3-14-7-19(26(30,31)32)25(33-11-14)39-16-4-5-22-17(10-16)24(37)34-13-35(22)12-18-20(28)8-15(27)9-21(18)29/h3-11,13H,2,12H2,1H3/b6-3+
• InChIKey: CDHJFBKNDHOJOL-ZZXKWVIFSA-N
• XLogP: 5.64
• TPSA: 83.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.43
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[6-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[6-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate (CID 58439720) is ethyl (E)-3-[6-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[6-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[6-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate is CCOC(=O)/C=C/c1cnc(Oc2ccc3c(c2)c(=O)ncn3Cc2c(F)cc(F)cc2F)c(C(F)(F)F)c1.

What is the InChIKey of ethyl (E)-3-[6-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate?

The InChIKey is CDHJFBKNDHOJOL-ZZXKWVIFSA-N. The full InChI is InChI=1S/C26H17F6N3O4/c1-2-38-23(36)6-3-14-7-19(26(30,31)32)25(33-11-14)39-16-4-5-22-17(10-16)24(37)34-13-35(22)12-18-20(28)8-15(27)9-21(18)29/h3-11,13H,2,12H2,1H3/b6-3+.

What are the key properties of ethyl (E)-3-[6-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate?

ethyl (E)-3-[6-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate has a molecular weight of 549.43 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[6-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 58439720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).