4-[2-[4-(4-phenoxyanilino)quinazolin-6-yl]ethynyl]oxan-4-ol;hydrochloride

C27H24ClN3O3 — CID 18616600

IUPAC4-[2-[4-(4-phenoxyanilino)quinazolin-6-yl]ethynyl]oxan-4-ol;hydrochloride
SMILESCl.OC1(C#Cc2ccc3ncnc(Nc4ccc(Oc5ccccc5)cc4)c3c2)CCOCC1
InChIInChI=1S/C27H23N3O3.ClH/c31-27(14-16-32-17-15-27)13-12-20-6-11-25-24(18-20)26(29-19-28-25)30-21-7-9-23(10-8-21)33-22-4-2-1-3-5-22;/h1-11,18-19,31H,14-17H2,(H,28,29,30);1H
InChIKeyLZSYEZSQCGBROG-UHFFFAOYSA-N
MW473.96 g/mol
LogP5.48
Rot. Bonds4

About 4-[2-[4-(4-phenoxyanilino)quinazolin-6-yl]ethynyl]oxan-4-ol;hydrochloride

4-[2-[4-(4-phenoxyanilino)quinazolin-6-yl]ethynyl]oxan-4-ol;hydrochloride (PubChem CID 18616600) has the molecular formula C27H24ClN3O3 and a molecular weight of 473.96 g/mol. Its IUPAC name is 4-[2-[4-(4-phenoxyanilino)quinazolin-6-yl]ethynyl]oxan-4-ol;hydrochloride.

Molecular Properties

Compound Name4-[2-[4-(4-phenoxyanilino)quinazolin-6-yl]ethynyl]oxan-4-ol;hydrochloride
PubChem CID18616600
Molecular FormulaC27H24ClN3O3
Molecular Weight473.96 g/mol
Exact Mass473.15
IUPAC Name4-[2-[4-(4-phenoxyanilino)quinazolin-6-yl]ethynyl]oxan-4-ol;hydrochloride
SMILESCl.OC1(C#Cc2ccc3ncnc(Nc4ccc(Oc5ccccc5)cc4)c3c2)CCOCC1
InChIInChI=1S/C27H23N3O3.ClH/c31-27(14-16-32-17-15-27)13-12-20-6-11-25-24(18-20)26(29-19-28-25)30-21-7-9-23(10-8-21)33-22-4-2-1-3-5-22;/h1-11,18-19,31H,14-17H2,(H,28,29,30);1H
InChIKeyLZSYEZSQCGBROG-UHFFFAOYSA-N
XLogP5.48
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.96
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-phenoxyanilino)quinazolin-6-yl]ethynyl]oxan-4-ol;hydrochloride?
The IUPAC name of 4-[2-[4-(4-phenoxyanilino)quinazolin-6-yl]ethynyl]oxan-4-ol;hydrochloride (CID 18616600) is 4-[2-[4-(4-phenoxyanilino)quinazolin-6-yl]ethynyl]oxan-4-ol;hydrochloride.
What is the SMILES notation for 4-[2-[4-(4-phenoxyanilino)quinazolin-6-yl]ethynyl]oxan-4-ol;hydrochloride?
The canonical SMILES for 4-[2-[4-(4-phenoxyanilino)quinazolin-6-yl]ethynyl]oxan-4-ol;hydrochloride is Cl.OC1(C#Cc2ccc3ncnc(Nc4ccc(Oc5ccccc5)cc4)c3c2)CCOCC1.
What is the InChIKey of 4-[2-[4-(4-phenoxyanilino)quinazolin-6-yl]ethynyl]oxan-4-ol;hydrochloride?
The InChIKey is LZSYEZSQCGBROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3.ClH/c31-27(14-16-32-17-15-27)13-12-20-6-11-25-24(18-20)26(29-19-28-25)30-21-7-9-23(10-8-21)33-22-4-2-1-3-5-22;/h1-11,18-19,31H,14-17H2,(H,28,29,30);1H.
What are the key properties of 4-[2-[4-(4-phenoxyanilino)quinazolin-6-yl]ethynyl]oxan-4-ol;hydrochloride?
4-[2-[4-(4-phenoxyanilino)quinazolin-6-yl]ethynyl]oxan-4-ol;hydrochloride has a molecular weight of 473.96 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-phenoxyanilino)quinazolin-6-yl]ethynyl]oxan-4-ol;hydrochloride is sourced from PubChem (CID 18616600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).