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

C25H22ClFN4O5 — CID 24945766

IUPAC4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropoxy]-N-hydroxybenzamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCOc1ccc(C(=O)NO)cc1
InChIInChI=1S/C25H22ClFN4O5/c1-34-22-13-21-18(24(29-14-28-21)30-16-5-8-20(27)19(26)11-16)12-23(22)36-10-2-9-35-17-6-3-15(4-7-17)25(32)31-33/h3-8,11-14,33H,2,9-10H2,1H3,(H,31,32)(H,28,29,30)
InChIKeyLBIKTJFOLJLTPX-UHFFFAOYSA-N
MW512.93 g/mol
LogP5.14
Rot. Bonds10

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

4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropoxy]-N-hydroxybenzamide (PubChem CID 24945766) has the molecular formula C25H22ClFN4O5 and a molecular weight of 512.93 g/mol. Its IUPAC name is 4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropoxy]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropoxy]-N-hydroxybenzamide
PubChem CID24945766
Molecular FormulaC25H22ClFN4O5
Molecular Weight512.93 g/mol
Exact Mass512.13
IUPAC Name4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropoxy]-N-hydroxybenzamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCOc1ccc(C(=O)NO)cc1
InChIInChI=1S/C25H22ClFN4O5/c1-34-22-13-21-18(24(29-14-28-21)30-16-5-8-20(27)19(26)11-16)12-23(22)36-10-2-9-35-17-6-3-15(4-7-17)25(32)31-33/h3-8,11-14,33H,2,9-10H2,1H3,(H,31,32)(H,28,29,30)
InChIKeyLBIKTJFOLJLTPX-UHFFFAOYSA-N
XLogP5.14
TPSA114.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.93
LogP ≤ 55.14
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-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropoxy]-N-hydroxybenzamide?
The IUPAC name of 4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropoxy]-N-hydroxybenzamide (CID 24945766) is 4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropoxy]-N-hydroxybenzamide.
What is the SMILES notation for 4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropoxy]-N-hydroxybenzamide?
The canonical SMILES for 4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropoxy]-N-hydroxybenzamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCOc1ccc(C(=O)NO)cc1.
What is the InChIKey of 4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropoxy]-N-hydroxybenzamide?
The InChIKey is LBIKTJFOLJLTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4O5/c1-34-22-13-21-18(24(29-14-28-21)30-16-5-8-20(27)19(26)11-16)12-23(22)36-10-2-9-35-17-6-3-15(4-7-17)25(32)31-33/h3-8,11-14,33H,2,9-10H2,1H3,(H,31,32)(H,28,29,30).
What are the key properties of 4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropoxy]-N-hydroxybenzamide?
4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropoxy]-N-hydroxybenzamide has a molecular weight of 512.93 g/mol, XLogP of 5.14, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropoxy]-N-hydroxybenzamide is sourced from PubChem (CID 24945766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).