4-(3-ethynylphenyl)-2-fluoro-6,7-bis(2-methoxyethoxy)quinazoline

C22H21FN2O4 — CID 141376720

IUPAC4-(3-ethynylphenyl)-2-fluoro-6,7-bis(2-methoxyethoxy)quinazoline
SMILESC#Cc1cccc(-c2nc(F)nc3cc(OCCOC)c(OCCOC)cc23)c1
InChIInChI=1S/C22H21FN2O4/c1-4-15-6-5-7-16(12-15)21-17-13-19(28-10-8-26-2)20(29-11-9-27-3)14-18(17)24-22(23)25-21/h1,5-7,12-14H,8-11H2,2-3H3
InChIKeyUHPNSBHYWFAIAM-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.47
Rot. Bonds9

About 4-(3-ethynylphenyl)-2-fluoro-6,7-bis(2-methoxyethoxy)quinazoline

4-(3-ethynylphenyl)-2-fluoro-6,7-bis(2-methoxyethoxy)quinazoline (PubChem CID 141376720) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is 4-(3-ethynylphenyl)-2-fluoro-6,7-bis(2-methoxyethoxy)quinazoline.

Molecular Properties

Compound Name4-(3-ethynylphenyl)-2-fluoro-6,7-bis(2-methoxyethoxy)quinazoline
PubChem CID141376720
Molecular FormulaC22H21FN2O4
Molecular Weight396.42 g/mol
Exact Mass396.15
IUPAC Name4-(3-ethynylphenyl)-2-fluoro-6,7-bis(2-methoxyethoxy)quinazoline
SMILESC#Cc1cccc(-c2nc(F)nc3cc(OCCOC)c(OCCOC)cc23)c1
InChIInChI=1S/C22H21FN2O4/c1-4-15-6-5-7-16(12-15)21-17-13-19(28-10-8-26-2)20(29-11-9-27-3)14-18(17)24-22(23)25-21/h1,5-7,12-14H,8-11H2,2-3H3
InChIKeyUHPNSBHYWFAIAM-UHFFFAOYSA-N
XLogP3.47
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethynylphenyl)-2-fluoro-6,7-bis(2-methoxyethoxy)quinazoline?
The IUPAC name of 4-(3-ethynylphenyl)-2-fluoro-6,7-bis(2-methoxyethoxy)quinazoline (CID 141376720) is 4-(3-ethynylphenyl)-2-fluoro-6,7-bis(2-methoxyethoxy)quinazoline.
What is the SMILES notation for 4-(3-ethynylphenyl)-2-fluoro-6,7-bis(2-methoxyethoxy)quinazoline?
The canonical SMILES for 4-(3-ethynylphenyl)-2-fluoro-6,7-bis(2-methoxyethoxy)quinazoline is C#Cc1cccc(-c2nc(F)nc3cc(OCCOC)c(OCCOC)cc23)c1.
What is the InChIKey of 4-(3-ethynylphenyl)-2-fluoro-6,7-bis(2-methoxyethoxy)quinazoline?
The InChIKey is UHPNSBHYWFAIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4/c1-4-15-6-5-7-16(12-15)21-17-13-19(28-10-8-26-2)20(29-11-9-27-3)14-18(17)24-22(23)25-21/h1,5-7,12-14H,8-11H2,2-3H3.
What are the key properties of 4-(3-ethynylphenyl)-2-fluoro-6,7-bis(2-methoxyethoxy)quinazoline?
4-(3-ethynylphenyl)-2-fluoro-6,7-bis(2-methoxyethoxy)quinazoline has a molecular weight of 396.42 g/mol, XLogP of 3.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethynylphenyl)-2-fluoro-6,7-bis(2-methoxyethoxy)quinazoline is sourced from PubChem (CID 141376720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).