3-(2-chlorophenyl)-2-[(E)-2-[6-(ethoxymethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one

C24H19ClFN3O2 — CID 18362971

IUPAC3-(2-chlorophenyl)-2-[(E)-2-[6-(ethoxymethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one
SMILESCCOCc1cccc(/C=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1
InChIInChI=1S/C24H19ClFN3O2/c1-2-31-15-18-7-5-6-17(27-18)11-13-23-28-21-12-10-16(26)14-19(21)24(30)29(23)22-9-4-3-8-20(22)25/h3-14H,2,15H2,1H3/b13-11+
InChIKeyDTSBHNXGHWMZCF-ACCUITESSA-N
MW435.89 g/mol
LogP5.28
Rot. Bonds6

About 3-(2-chlorophenyl)-2-[(E)-2-[6-(ethoxymethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one

3-(2-chlorophenyl)-2-[(E)-2-[6-(ethoxymethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one (PubChem CID 18362971) has the molecular formula C24H19ClFN3O2 and a molecular weight of 435.89 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-2-[(E)-2-[6-(ethoxymethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-2-[(E)-2-[6-(ethoxymethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one
PubChem CID18362971
Molecular FormulaC24H19ClFN3O2
Molecular Weight435.89 g/mol
Exact Mass435.11
IUPAC Name3-(2-chlorophenyl)-2-[(E)-2-[6-(ethoxymethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one
SMILESCCOCc1cccc(/C=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1
InChIInChI=1S/C24H19ClFN3O2/c1-2-31-15-18-7-5-6-17(27-18)11-13-23-28-21-12-10-16(26)14-19(21)24(30)29(23)22-9-4-3-8-20(22)25/h3-14H,2,15H2,1H3/b13-11+
InChIKeyDTSBHNXGHWMZCF-ACCUITESSA-N
XLogP5.28
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.89
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-2-[(E)-2-[6-(ethoxymethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one?
The IUPAC name of 3-(2-chlorophenyl)-2-[(E)-2-[6-(ethoxymethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one (CID 18362971) is 3-(2-chlorophenyl)-2-[(E)-2-[6-(ethoxymethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one.
What is the SMILES notation for 3-(2-chlorophenyl)-2-[(E)-2-[6-(ethoxymethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one?
The canonical SMILES for 3-(2-chlorophenyl)-2-[(E)-2-[6-(ethoxymethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one is CCOCc1cccc(/C=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1.
What is the InChIKey of 3-(2-chlorophenyl)-2-[(E)-2-[6-(ethoxymethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one?
The InChIKey is DTSBHNXGHWMZCF-ACCUITESSA-N. The full InChI is InChI=1S/C24H19ClFN3O2/c1-2-31-15-18-7-5-6-17(27-18)11-13-23-28-21-12-10-16(26)14-19(21)24(30)29(23)22-9-4-3-8-20(22)25/h3-14H,2,15H2,1H3/b13-11+.
What are the key properties of 3-(2-chlorophenyl)-2-[(E)-2-[6-(ethoxymethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one?
3-(2-chlorophenyl)-2-[(E)-2-[6-(ethoxymethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one has a molecular weight of 435.89 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-2-[(E)-2-[6-(ethoxymethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one is sourced from PubChem (CID 18362971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).