6-[4-(6-fluorohept-1-ynyl)-2-prop-2-enoxyphenyl]quinazoline

C24H23FN2O — CID 67637047

IUPAC6-[4-(6-fluorohept-1-ynyl)-2-prop-2-enoxyphenyl]quinazoline
SMILESC=CCOc1cc(C#CCCCC(C)F)ccc1-c1ccc2ncncc2c1
InChIInChI=1S/C24H23FN2O/c1-3-13-28-24-14-19(8-6-4-5-7-18(2)25)9-11-22(24)20-10-12-23-21(15-20)16-26-17-27-23/h3,9-12,14-18H,1,4-5,7,13H2,2H3
InChIKeyZNXYFJQYPGRELI-UHFFFAOYSA-N
MW374.46 g/mol
LogP5.74
Rot. Bonds7

About 6-[4-(6-fluorohept-1-ynyl)-2-prop-2-enoxyphenyl]quinazoline

6-[4-(6-fluorohept-1-ynyl)-2-prop-2-enoxyphenyl]quinazoline (PubChem CID 67637047) has the molecular formula C24H23FN2O and a molecular weight of 374.46 g/mol. Its IUPAC name is 6-[4-(6-fluorohept-1-ynyl)-2-prop-2-enoxyphenyl]quinazoline.

Molecular Properties

Compound Name6-[4-(6-fluorohept-1-ynyl)-2-prop-2-enoxyphenyl]quinazoline
PubChem CID67637047
Molecular FormulaC24H23FN2O
Molecular Weight374.46 g/mol
Exact Mass374.18
IUPAC Name6-[4-(6-fluorohept-1-ynyl)-2-prop-2-enoxyphenyl]quinazoline
SMILESC=CCOc1cc(C#CCCCC(C)F)ccc1-c1ccc2ncncc2c1
InChIInChI=1S/C24H23FN2O/c1-3-13-28-24-14-19(8-6-4-5-7-18(2)25)9-11-22(24)20-10-12-23-21(15-20)16-26-17-27-23/h3,9-12,14-18H,1,4-5,7,13H2,2H3
InChIKeyZNXYFJQYPGRELI-UHFFFAOYSA-N
XLogP5.74
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.46
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(6-fluorohept-1-ynyl)-2-prop-2-enoxyphenyl]quinazoline?
The IUPAC name of 6-[4-(6-fluorohept-1-ynyl)-2-prop-2-enoxyphenyl]quinazoline (CID 67637047) is 6-[4-(6-fluorohept-1-ynyl)-2-prop-2-enoxyphenyl]quinazoline.
What is the SMILES notation for 6-[4-(6-fluorohept-1-ynyl)-2-prop-2-enoxyphenyl]quinazoline?
The canonical SMILES for 6-[4-(6-fluorohept-1-ynyl)-2-prop-2-enoxyphenyl]quinazoline is C=CCOc1cc(C#CCCCC(C)F)ccc1-c1ccc2ncncc2c1.
What is the InChIKey of 6-[4-(6-fluorohept-1-ynyl)-2-prop-2-enoxyphenyl]quinazoline?
The InChIKey is ZNXYFJQYPGRELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O/c1-3-13-28-24-14-19(8-6-4-5-7-18(2)25)9-11-22(24)20-10-12-23-21(15-20)16-26-17-27-23/h3,9-12,14-18H,1,4-5,7,13H2,2H3.
What are the key properties of 6-[4-(6-fluorohept-1-ynyl)-2-prop-2-enoxyphenyl]quinazoline?
6-[4-(6-fluorohept-1-ynyl)-2-prop-2-enoxyphenyl]quinazoline has a molecular weight of 374.46 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(6-fluorohept-1-ynyl)-2-prop-2-enoxyphenyl]quinazoline is sourced from PubChem (CID 67637047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).