4-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutoxy]-N-hydroxybenzamide

C26H24ClFN4O5 — CID 24945767

IUPAC4-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutoxy]-N-hydroxybenzamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCOc1ccc(C(=O)NO)cc1
InChIInChI=1S/C26H24ClFN4O5/c1-35-23-14-22-19(25(30-15-29-22)31-17-6-9-21(28)20(27)12-17)13-24(23)37-11-3-2-10-36-18-7-4-16(5-8-18)26(33)32-34/h4-9,12-15,34H,2-3,10-11H2,1H3,(H,32,33)(H,29,30,31)
InChIKeyNLSRXPTYLDBINP-UHFFFAOYSA-N
MW526.95 g/mol
LogP5.53
Rot. Bonds11

About 4-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutoxy]-N-hydroxybenzamide

4-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutoxy]-N-hydroxybenzamide (PubChem CID 24945767) has the molecular formula C26H24ClFN4O5 and a molecular weight of 526.95 g/mol. Its IUPAC name is 4-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutoxy]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutoxy]-N-hydroxybenzamide
PubChem CID24945767
Molecular FormulaC26H24ClFN4O5
Molecular Weight526.95 g/mol
Exact Mass526.14
IUPAC Name4-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutoxy]-N-hydroxybenzamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCOc1ccc(C(=O)NO)cc1
InChIInChI=1S/C26H24ClFN4O5/c1-35-23-14-22-19(25(30-15-29-22)31-17-6-9-21(28)20(27)12-17)13-24(23)37-11-3-2-10-36-18-7-4-16(5-8-18)26(33)32-34/h4-9,12-15,34H,2-3,10-11H2,1H3,(H,32,33)(H,29,30,31)
InChIKeyNLSRXPTYLDBINP-UHFFFAOYSA-N
XLogP5.53
TPSA114.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.95
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutoxy]-N-hydroxybenzamide?
The IUPAC name of 4-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutoxy]-N-hydroxybenzamide (CID 24945767) is 4-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutoxy]-N-hydroxybenzamide.
What is the SMILES notation for 4-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutoxy]-N-hydroxybenzamide?
The canonical SMILES for 4-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutoxy]-N-hydroxybenzamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCOc1ccc(C(=O)NO)cc1.
What is the InChIKey of 4-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutoxy]-N-hydroxybenzamide?
The InChIKey is NLSRXPTYLDBINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN4O5/c1-35-23-14-22-19(25(30-15-29-22)31-17-6-9-21(28)20(27)12-17)13-24(23)37-11-3-2-10-36-18-7-4-16(5-8-18)26(33)32-34/h4-9,12-15,34H,2-3,10-11H2,1H3,(H,32,33)(H,29,30,31).
What are the key properties of 4-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutoxy]-N-hydroxybenzamide?
4-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutoxy]-N-hydroxybenzamide has a molecular weight of 526.95 g/mol, XLogP of 5.53, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutoxy]-N-hydroxybenzamide is sourced from PubChem (CID 24945767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).