4-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinazolin-4-yl]amino]butanoic acid

C26H24FN3O3 — CID 70327724

IUPAC4-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinazolin-4-yl]amino]butanoic acid
SMILESCCOc1ccccc1-c1ccc(-c2nc(NCCCC(=O)O)c3cc(F)ccc3n2)cc1
InChIInChI=1S/C26H24FN3O3/c1-2-33-23-7-4-3-6-20(23)17-9-11-18(12-10-17)25-29-22-14-13-19(27)16-21(22)26(30-25)28-15-5-8-24(31)32/h3-4,6-7,9-14,16H,2,5,8,15H2,1H3,(H,31,32)(H,28,29,30)
InChIKeyLEEOQJPBLDUAPN-UHFFFAOYSA-N
MW445.49 g/mol
LogP5.78
Rot. Bonds9

About 4-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinazolin-4-yl]amino]butanoic acid

4-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinazolin-4-yl]amino]butanoic acid (PubChem CID 70327724) has the molecular formula C26H24FN3O3 and a molecular weight of 445.49 g/mol. Its IUPAC name is 4-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinazolin-4-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinazolin-4-yl]amino]butanoic acid
PubChem CID70327724
Molecular FormulaC26H24FN3O3
Molecular Weight445.49 g/mol
Exact Mass445.18
IUPAC Name4-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinazolin-4-yl]amino]butanoic acid
SMILESCCOc1ccccc1-c1ccc(-c2nc(NCCCC(=O)O)c3cc(F)ccc3n2)cc1
InChIInChI=1S/C26H24FN3O3/c1-2-33-23-7-4-3-6-20(23)17-9-11-18(12-10-17)25-29-22-14-13-19(27)16-21(22)26(30-25)28-15-5-8-24(31)32/h3-4,6-7,9-14,16H,2,5,8,15H2,1H3,(H,31,32)(H,28,29,30)
InChIKeyLEEOQJPBLDUAPN-UHFFFAOYSA-N
XLogP5.78
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinazolin-4-yl]amino]butanoic acid?
The IUPAC name of 4-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinazolin-4-yl]amino]butanoic acid (CID 70327724) is 4-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinazolin-4-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinazolin-4-yl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinazolin-4-yl]amino]butanoic acid is CCOc1ccccc1-c1ccc(-c2nc(NCCCC(=O)O)c3cc(F)ccc3n2)cc1.
What is the InChIKey of 4-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinazolin-4-yl]amino]butanoic acid?
The InChIKey is LEEOQJPBLDUAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3/c1-2-33-23-7-4-3-6-20(23)17-9-11-18(12-10-17)25-29-22-14-13-19(27)16-21(22)26(30-25)28-15-5-8-24(31)32/h3-4,6-7,9-14,16H,2,5,8,15H2,1H3,(H,31,32)(H,28,29,30).
What are the key properties of 4-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinazolin-4-yl]amino]butanoic acid?
4-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinazolin-4-yl]amino]butanoic acid has a molecular weight of 445.49 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinazolin-4-yl]amino]butanoic acid is sourced from PubChem (CID 70327724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).