ethyl 5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypentanoate

C21H21ClFN3O3 — CID 66755406

IUPACethyl 5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypentanoate
SMILESCCOC(=O)CCCCOc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C21H21ClFN3O3/c1-2-28-20(27)5-3-4-10-29-15-7-9-19-16(12-15)21(25-13-24-19)26-14-6-8-18(23)17(22)11-14/h6-9,11-13H,2-5,10H2,1H3,(H,24,25,26)
InChIKeyILTYZRCNFZHTRA-UHFFFAOYSA-N
MW417.87 g/mol
LogP5.28
Rot. Bonds9

About ethyl 5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypentanoate

ethyl 5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypentanoate (PubChem CID 66755406) has the molecular formula C21H21ClFN3O3 and a molecular weight of 417.87 g/mol. Its IUPAC name is ethyl 5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypentanoate.

Molecular Properties

Compound Nameethyl 5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypentanoate
PubChem CID66755406
Molecular FormulaC21H21ClFN3O3
Molecular Weight417.87 g/mol
Exact Mass417.13
IUPAC Nameethyl 5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypentanoate
SMILESCCOC(=O)CCCCOc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C21H21ClFN3O3/c1-2-28-20(27)5-3-4-10-29-15-7-9-19-16(12-15)21(25-13-24-19)26-14-6-8-18(23)17(22)11-14/h6-9,11-13H,2-5,10H2,1H3,(H,24,25,26)
InChIKeyILTYZRCNFZHTRA-UHFFFAOYSA-N
XLogP5.28
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.87
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxyhexanoate
CID 66755682
ethyl 2-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxyacetate
CID 66755921
6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxy-N-hydroxyhexanamide
CID 24945114
ethyl 7-[4-(3-chloro-4-fluoroanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyheptanoate
CID 69009484
[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]urea
CID 127048977
7-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172592
N-[4-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxymethoxy]cyclohexyl]-N-methylacetamide
CID 67362826
3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropylcarbamic acid
CID 170429206
4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine;hydrochloride
CID 21217673
2-[4-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypiperidin-1-yl]acetyl bromide
CID 141076235
pentadecyl 4-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxobutanoate
CID 118714954
4-N-(3-chloro-4-fluorophenyl)-7-(2-fluoroethoxy)quinazoline-4,6-diamine
CID 87059147

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypentanoate?
The IUPAC name of ethyl 5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypentanoate (CID 66755406) is ethyl 5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypentanoate.
What is the SMILES notation for ethyl 5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypentanoate?
The canonical SMILES for ethyl 5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypentanoate is CCOC(=O)CCCCOc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1.
What is the InChIKey of ethyl 5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypentanoate?
The InChIKey is ILTYZRCNFZHTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O3/c1-2-28-20(27)5-3-4-10-29-15-7-9-19-16(12-15)21(25-13-24-19)26-14-6-8-18(23)17(22)11-14/h6-9,11-13H,2-5,10H2,1H3,(H,24,25,26).
What are the key properties of ethyl 5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypentanoate?
ethyl 5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypentanoate has a molecular weight of 417.87 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypentanoate is sourced from PubChem (CID 66755406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).