5-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-4-oxopentanamide

C22H22ClFN4O5 — CID 58172528

IUPAC5-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-4-oxopentanamide
SMILESCOCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)CCC(=O)NO
InChIInChI=1S/C22H22ClFN4O5/c1-32-6-7-33-20-11-19-16(9-13(20)8-15(29)3-5-21(30)28-31)22(26-12-25-19)27-14-2-4-18(24)17(23)10-14/h2,4,9-12,31H,3,5-8H2,1H3,(H,28,30)(H,25,26,27)
InChIKeyZCSBILFYFHQCNT-UHFFFAOYSA-N
MW476.89 g/mol
LogP3.59
Rot. Bonds11

About 5-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-4-oxopentanamide

5-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-4-oxopentanamide (PubChem CID 58172528) has the molecular formula C22H22ClFN4O5 and a molecular weight of 476.89 g/mol. Its IUPAC name is 5-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-4-oxopentanamide.

Molecular Properties

Compound Name5-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-4-oxopentanamide
PubChem CID58172528
Molecular FormulaC22H22ClFN4O5
Molecular Weight476.89 g/mol
Exact Mass476.13
IUPAC Name5-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-4-oxopentanamide
SMILESCOCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)CCC(=O)NO
InChIInChI=1S/C22H22ClFN4O5/c1-32-6-7-33-20-11-19-16(9-13(20)8-15(29)3-5-21(30)28-31)22(26-12-25-19)27-14-2-4-18(24)17(23)10-14/h2,4,9-12,31H,3,5-8H2,1H3,(H,28,30)(H,25,26,27)
InChIKeyZCSBILFYFHQCNT-UHFFFAOYSA-N
XLogP3.59
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.89
LogP ≤ 53.59
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 5-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-4-oxopentanamide?
The IUPAC name of 5-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-4-oxopentanamide (CID 58172528) is 5-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-4-oxopentanamide.
What is the SMILES notation for 5-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-4-oxopentanamide?
The canonical SMILES for 5-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-4-oxopentanamide is COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)CCC(=O)NO.
What is the InChIKey of 5-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-4-oxopentanamide?
The InChIKey is ZCSBILFYFHQCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O5/c1-32-6-7-33-20-11-19-16(9-13(20)8-15(29)3-5-21(30)28-31)22(26-12-25-19)27-14-2-4-18(24)17(23)10-14/h2,4,9-12,31H,3,5-8H2,1H3,(H,28,30)(H,25,26,27).
What are the key properties of 5-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-4-oxopentanamide?
5-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-4-oxopentanamide has a molecular weight of 476.89 g/mol, XLogP of 3.59, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-4-oxopentanamide is sourced from PubChem (CID 58172528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).