2-chloro-6-iodo-4-[2-(oxan-2-yloxy)-1-phenyl-1-[4-(trifluoromethyl)phenoxy]ethyl]quinazoline

C28H23ClF3IN2O3 — CID 170961757

IUPAC2-chloro-6-iodo-4-[2-(oxan-2-yloxy)-1-phenyl-1-[4-(trifluoromethyl)phenoxy]ethyl]quinazoline
SMILESFC(F)(F)c1ccc(OC(COC2CCCCO2)(c2ccccc2)c2nc(Cl)nc3ccc(I)cc23)cc1
InChIInChI=1S/C28H23ClF3IN2O3/c29-26-34-23-14-11-20(33)16-22(23)25(35-26)27(18-6-2-1-3-7-18,17-37-24-8-4-5-15-36-24)38-21-12-9-19(10-13-21)28(30,31)32/h1-3,6-7,9-14,16,24H,4-5,8,15,17H2
InChIKeyVNNSDQPYOUDXTG-UHFFFAOYSA-N
MW654.85 g/mol
LogP7.77
Rot. Bonds7

About 2-chloro-6-iodo-4-[2-(oxan-2-yloxy)-1-phenyl-1-[4-(trifluoromethyl)phenoxy]ethyl]quinazoline

2-chloro-6-iodo-4-[2-(oxan-2-yloxy)-1-phenyl-1-[4-(trifluoromethyl)phenoxy]ethyl]quinazoline (PubChem CID 170961757) has the molecular formula C28H23ClF3IN2O3 and a molecular weight of 654.85 g/mol. Its IUPAC name is 2-chloro-6-iodo-4-[2-(oxan-2-yloxy)-1-phenyl-1-[4-(trifluoromethyl)phenoxy]ethyl]quinazoline.

Molecular Properties

Compound Name2-chloro-6-iodo-4-[2-(oxan-2-yloxy)-1-phenyl-1-[4-(trifluoromethyl)phenoxy]ethyl]quinazoline
PubChem CID170961757
Molecular FormulaC28H23ClF3IN2O3
Molecular Weight654.85 g/mol
Exact Mass654.04
IUPAC Name2-chloro-6-iodo-4-[2-(oxan-2-yloxy)-1-phenyl-1-[4-(trifluoromethyl)phenoxy]ethyl]quinazoline
SMILESFC(F)(F)c1ccc(OC(COC2CCCCO2)(c2ccccc2)c2nc(Cl)nc3ccc(I)cc23)cc1
InChIInChI=1S/C28H23ClF3IN2O3/c29-26-34-23-14-11-20(33)16-22(23)25(35-26)27(18-6-2-1-3-7-18,17-37-24-8-4-5-15-36-24)38-21-12-9-19(10-13-21)28(30,31)32/h1-3,6-7,9-14,16,24H,4-5,8,15,17H2
InChIKeyVNNSDQPYOUDXTG-UHFFFAOYSA-N
XLogP7.77
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.85
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-iodo-4-[2-(oxan-2-yloxy)-1-phenyl-1-[4-(trifluoromethyl)phenoxy]ethyl]quinazoline?
The IUPAC name of 2-chloro-6-iodo-4-[2-(oxan-2-yloxy)-1-phenyl-1-[4-(trifluoromethyl)phenoxy]ethyl]quinazoline (CID 170961757) is 2-chloro-6-iodo-4-[2-(oxan-2-yloxy)-1-phenyl-1-[4-(trifluoromethyl)phenoxy]ethyl]quinazoline.
What is the SMILES notation for 2-chloro-6-iodo-4-[2-(oxan-2-yloxy)-1-phenyl-1-[4-(trifluoromethyl)phenoxy]ethyl]quinazoline?
The canonical SMILES for 2-chloro-6-iodo-4-[2-(oxan-2-yloxy)-1-phenyl-1-[4-(trifluoromethyl)phenoxy]ethyl]quinazoline is FC(F)(F)c1ccc(OC(COC2CCCCO2)(c2ccccc2)c2nc(Cl)nc3ccc(I)cc23)cc1.
What is the InChIKey of 2-chloro-6-iodo-4-[2-(oxan-2-yloxy)-1-phenyl-1-[4-(trifluoromethyl)phenoxy]ethyl]quinazoline?
The InChIKey is VNNSDQPYOUDXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF3IN2O3/c29-26-34-23-14-11-20(33)16-22(23)25(35-26)27(18-6-2-1-3-7-18,17-37-24-8-4-5-15-36-24)38-21-12-9-19(10-13-21)28(30,31)32/h1-3,6-7,9-14,16,24H,4-5,8,15,17H2.
What are the key properties of 2-chloro-6-iodo-4-[2-(oxan-2-yloxy)-1-phenyl-1-[4-(trifluoromethyl)phenoxy]ethyl]quinazoline?
2-chloro-6-iodo-4-[2-(oxan-2-yloxy)-1-phenyl-1-[4-(trifluoromethyl)phenoxy]ethyl]quinazoline has a molecular weight of 654.85 g/mol, XLogP of 7.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-iodo-4-[2-(oxan-2-yloxy)-1-phenyl-1-[4-(trifluoromethyl)phenoxy]ethyl]quinazoline is sourced from PubChem (CID 170961757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).