6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxy-N-hydroxyhexanamide

C20H20ClFN4O3 — CID 24945114

IUPAC6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxy-N-hydroxyhexanamide
SMILESO=C(CCCCCOc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)NO
InChIInChI=1S/C20H20ClFN4O3/c21-16-10-13(5-7-17(16)22)25-20-15-11-14(6-8-18(15)23-12-24-20)29-9-3-1-2-4-19(27)26-28/h5-8,10-12,28H,1-4,9H2,(H,26,27)(H,23,24,25)
InChIKeyMZJDOTLVBPORRK-UHFFFAOYSA-N
MW418.86 g/mol
LogP4.61
Rot. Bonds9

About 6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxy-N-hydroxyhexanamide

6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxy-N-hydroxyhexanamide (PubChem CID 24945114) has the molecular formula C20H20ClFN4O3 and a molecular weight of 418.86 g/mol. Its IUPAC name is 6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxy-N-hydroxyhexanamide.

Molecular Properties

Compound Name6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxy-N-hydroxyhexanamide
PubChem CID24945114
Molecular FormulaC20H20ClFN4O3
Molecular Weight418.86 g/mol
Exact Mass418.12
IUPAC Name6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxy-N-hydroxyhexanamide
SMILESO=C(CCCCCOc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)NO
InChIInChI=1S/C20H20ClFN4O3/c21-16-10-13(5-7-17(16)22)25-20-15-11-14(6-8-18(15)23-12-24-20)29-9-3-1-2-4-19(27)26-28/h5-8,10-12,28H,1-4,9H2,(H,26,27)(H,23,24,25)
InChIKeyMZJDOTLVBPORRK-UHFFFAOYSA-N
XLogP4.61
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

ethyl 6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxyhexanoate
CID 66755682
ethyl 5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypentanoate
CID 66755406
9-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-N-hydroxy-8-oxononanamide
CID 58172578
6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]sulfanyl-N-hydroxyhexanamide
CID 24944764
ethyl 2-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxyacetate
CID 66755921
4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxysulfanyl-N-hydroxybutanamide
CID 143645931
7-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172592
[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]urea
CID 127048977
2-[4-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypiperidin-1-yl]acetyl bromide
CID 141076235
ethyl 7-[4-(3-chloro-4-fluoroanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyheptanoate
CID 69009484
N-[4-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxymethoxy]cyclohexyl]-N-methylacetamide
CID 67362826
3-[4-(3-ethynylanilino)quinazolin-6-yl]oxy-N-hydroxypropanamide
CID 24945016

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxy-N-hydroxyhexanamide?
The IUPAC name of 6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxy-N-hydroxyhexanamide (CID 24945114) is 6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxy-N-hydroxyhexanamide.
What is the SMILES notation for 6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxy-N-hydroxyhexanamide?
The canonical SMILES for 6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxy-N-hydroxyhexanamide is O=C(CCCCCOc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)NO.
What is the InChIKey of 6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxy-N-hydroxyhexanamide?
The InChIKey is MZJDOTLVBPORRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O3/c21-16-10-13(5-7-17(16)22)25-20-15-11-14(6-8-18(15)23-12-24-20)29-9-3-1-2-4-19(27)26-28/h5-8,10-12,28H,1-4,9H2,(H,26,27)(H,23,24,25).
What are the key properties of 6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxy-N-hydroxyhexanamide?
6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxy-N-hydroxyhexanamide has a molecular weight of 418.86 g/mol, XLogP of 4.61, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxy-N-hydroxyhexanamide is sourced from PubChem (CID 24945114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).