4-chloro-2-(2-phenylmethoxyethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline

C23H17ClF3N3O — CID 22030134

IUPAC4-chloro-2-(2-phenylmethoxyethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline
SMILESFC(F)(F)c1cccnc1-c1ccc2c(Cl)nc(CCOCc3ccccc3)nc2c1
InChIInChI=1S/C23H17ClF3N3O/c24-22-17-9-8-16(21-18(23(25,26)27)7-4-11-28-21)13-19(17)29-20(30-22)10-12-31-14-15-5-2-1-3-6-15/h1-9,11,13H,10,12,14H2
InChIKeyLKWJYBPAQVWKGQ-UHFFFAOYSA-N
MW443.86 g/mol
LogP6.12
Rot. Bonds6

About 4-chloro-2-(2-phenylmethoxyethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline

4-chloro-2-(2-phenylmethoxyethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline (PubChem CID 22030134) has the molecular formula C23H17ClF3N3O and a molecular weight of 443.86 g/mol. Its IUPAC name is 4-chloro-2-(2-phenylmethoxyethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline.

Molecular Properties

Compound Name4-chloro-2-(2-phenylmethoxyethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline
PubChem CID22030134
Molecular FormulaC23H17ClF3N3O
Molecular Weight443.86 g/mol
Exact Mass443.10
IUPAC Name4-chloro-2-(2-phenylmethoxyethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline
SMILESFC(F)(F)c1cccnc1-c1ccc2c(Cl)nc(CCOCc3ccccc3)nc2c1
InChIInChI=1S/C23H17ClF3N3O/c24-22-17-9-8-16(21-18(23(25,26)27)7-4-11-28-21)13-19(17)29-20(30-22)10-12-31-14-15-5-2-1-3-6-15/h1-9,11,13H,10,12,14H2
InChIKeyLKWJYBPAQVWKGQ-UHFFFAOYSA-N
XLogP6.12
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.86
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-phenylmethoxyethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline?
The IUPAC name of 4-chloro-2-(2-phenylmethoxyethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline (CID 22030134) is 4-chloro-2-(2-phenylmethoxyethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline.
What is the SMILES notation for 4-chloro-2-(2-phenylmethoxyethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline?
The canonical SMILES for 4-chloro-2-(2-phenylmethoxyethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline is FC(F)(F)c1cccnc1-c1ccc2c(Cl)nc(CCOCc3ccccc3)nc2c1.
What is the InChIKey of 4-chloro-2-(2-phenylmethoxyethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline?
The InChIKey is LKWJYBPAQVWKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N3O/c24-22-17-9-8-16(21-18(23(25,26)27)7-4-11-28-21)13-19(17)29-20(30-22)10-12-31-14-15-5-2-1-3-6-15/h1-9,11,13H,10,12,14H2.
What are the key properties of 4-chloro-2-(2-phenylmethoxyethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline?
4-chloro-2-(2-phenylmethoxyethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline has a molecular weight of 443.86 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-phenylmethoxyethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline is sourced from PubChem (CID 22030134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).