4-(3-chloro-4-fluoro-N-phenylmethoxyanilino)quinazolin-6-ol

C21H15ClFN3O2 — CID 141235408

IUPAC4-(3-chloro-4-fluoro-N-phenylmethoxyanilino)quinazolin-6-ol
SMILESOc1ccc2ncnc(N(OCc3ccccc3)c3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C21H15ClFN3O2/c22-18-10-15(6-8-19(18)23)26(28-12-14-4-2-1-3-5-14)21-17-11-16(27)7-9-20(17)24-13-25-21/h1-11,13,27H,12H2
InChIKeyUSVFRRHOYRGYOC-UHFFFAOYSA-N
MW395.82 g/mol
LogP5.40
Rot. Bonds5

About 4-(3-chloro-4-fluoro-N-phenylmethoxyanilino)quinazolin-6-ol

4-(3-chloro-4-fluoro-N-phenylmethoxyanilino)quinazolin-6-ol (PubChem CID 141235408) has the molecular formula C21H15ClFN3O2 and a molecular weight of 395.82 g/mol. Its IUPAC name is 4-(3-chloro-4-fluoro-N-phenylmethoxyanilino)quinazolin-6-ol.

Molecular Properties

Compound Name4-(3-chloro-4-fluoro-N-phenylmethoxyanilino)quinazolin-6-ol
PubChem CID141235408
Molecular FormulaC21H15ClFN3O2
Molecular Weight395.82 g/mol
Exact Mass395.08
IUPAC Name4-(3-chloro-4-fluoro-N-phenylmethoxyanilino)quinazolin-6-ol
SMILESOc1ccc2ncnc(N(OCc3ccccc3)c3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C21H15ClFN3O2/c22-18-10-15(6-8-19(18)23)26(28-12-14-4-2-1-3-5-14)21-17-11-16(27)7-9-20(17)24-13-25-21/h1-11,13,27H,12H2
InChIKeyUSVFRRHOYRGYOC-UHFFFAOYSA-N
XLogP5.40
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.82
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluoro-N-phenylmethoxyanilino)quinazolin-6-ol?
The IUPAC name of 4-(3-chloro-4-fluoro-N-phenylmethoxyanilino)quinazolin-6-ol (CID 141235408) is 4-(3-chloro-4-fluoro-N-phenylmethoxyanilino)quinazolin-6-ol.
What is the SMILES notation for 4-(3-chloro-4-fluoro-N-phenylmethoxyanilino)quinazolin-6-ol?
The canonical SMILES for 4-(3-chloro-4-fluoro-N-phenylmethoxyanilino)quinazolin-6-ol is Oc1ccc2ncnc(N(OCc3ccccc3)c3ccc(F)c(Cl)c3)c2c1.
What is the InChIKey of 4-(3-chloro-4-fluoro-N-phenylmethoxyanilino)quinazolin-6-ol?
The InChIKey is USVFRRHOYRGYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O2/c22-18-10-15(6-8-19(18)23)26(28-12-14-4-2-1-3-5-14)21-17-11-16(27)7-9-20(17)24-13-25-21/h1-11,13,27H,12H2.
What are the key properties of 4-(3-chloro-4-fluoro-N-phenylmethoxyanilino)quinazolin-6-ol?
4-(3-chloro-4-fluoro-N-phenylmethoxyanilino)quinazolin-6-ol has a molecular weight of 395.82 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluoro-N-phenylmethoxyanilino)quinazolin-6-ol is sourced from PubChem (CID 141235408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).