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

C22H23ClFN3O3 — CID 66755682

IUPACethyl 6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxyhexanoate
SMILESCCOC(=O)CCCCCOc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C22H23ClFN3O3/c1-2-29-21(28)6-4-3-5-11-30-16-8-10-20-17(13-16)22(26-14-25-20)27-15-7-9-19(24)18(23)12-15/h7-10,12-14H,2-6,11H2,1H3,(H,25,26,27)
InChIKeyBTWHSSXNHXWOJK-UHFFFAOYSA-N
MW431.90 g/mol
LogP5.67
Rot. Bonds10

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

ethyl 6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxyhexanoate (PubChem CID 66755682) has the molecular formula C22H23ClFN3O3 and a molecular weight of 431.90 g/mol. Its IUPAC name is ethyl 6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxyhexanoate.

Molecular Properties

Compound Nameethyl 6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxyhexanoate
PubChem CID66755682
Molecular FormulaC22H23ClFN3O3
Molecular Weight431.90 g/mol
Exact Mass431.14
IUPAC Nameethyl 6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxyhexanoate
SMILESCCOC(=O)CCCCCOc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C22H23ClFN3O3/c1-2-29-21(28)6-4-3-5-11-30-16-8-10-20-17(13-16)22(26-14-25-20)27-15-7-9-19(24)18(23)12-15/h7-10,12-14H,2-6,11H2,1H3,(H,25,26,27)
InChIKeyBTWHSSXNHXWOJK-UHFFFAOYSA-N
XLogP5.67
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.90
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxyhexanoate 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 5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypentanoate
CID 66755406
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
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
[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
pentadecyl 4-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxobutanoate
CID 118714954
3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropylcarbamic acid
CID 170429206
7-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-(oxiran-2-yl)heptan-1-one
CID 42597705
4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine;hydrochloride
CID 21217673

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxyhexanoate?
The IUPAC name of ethyl 6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxyhexanoate (CID 66755682) is ethyl 6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxyhexanoate.
What is the SMILES notation for ethyl 6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxyhexanoate?
The canonical SMILES for ethyl 6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxyhexanoate is CCOC(=O)CCCCCOc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1.
What is the InChIKey of ethyl 6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxyhexanoate?
The InChIKey is BTWHSSXNHXWOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O3/c1-2-29-21(28)6-4-3-5-11-30-16-8-10-20-17(13-16)22(26-14-25-20)27-15-7-9-19(24)18(23)12-15/h7-10,12-14H,2-6,11H2,1H3,(H,25,26,27).
What are the key properties of ethyl 6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxyhexanoate?
ethyl 6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxyhexanoate has a molecular weight of 431.90 g/mol, XLogP of 5.67, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxyhexanoate is sourced from PubChem (CID 66755682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).