ethyl 7-[4-(1-benzofuran-5-ylamino)-7-methoxyquinazolin-6-yl]oxyheptanoate

C26H29N3O5 — CID 68672933

IUPACethyl 7-[4-(1-benzofuran-5-ylamino)-7-methoxyquinazolin-6-yl]oxyheptanoate
SMILESCCOC(=O)CCCCCCOc1cc2c(Nc3ccc4occc4c3)ncnc2cc1OC
InChIInChI=1S/C26H29N3O5/c1-3-32-25(30)8-6-4-5-7-12-33-24-15-20-21(16-23(24)31-2)27-17-28-26(20)29-19-9-10-22-18(14-19)11-13-34-22/h9-11,13-17H,3-8,12H2,1-2H3,(H,27,28,29)
InChIKeyNSIZHHHUFITJQE-UHFFFAOYSA-N
MW463.53 g/mol
LogP6.02
Rot. Bonds12

About ethyl 7-[4-(1-benzofuran-5-ylamino)-7-methoxyquinazolin-6-yl]oxyheptanoate

ethyl 7-[4-(1-benzofuran-5-ylamino)-7-methoxyquinazolin-6-yl]oxyheptanoate (PubChem CID 68672933) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is ethyl 7-[4-(1-benzofuran-5-ylamino)-7-methoxyquinazolin-6-yl]oxyheptanoate.

Molecular Properties

Compound Nameethyl 7-[4-(1-benzofuran-5-ylamino)-7-methoxyquinazolin-6-yl]oxyheptanoate
PubChem CID68672933
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Nameethyl 7-[4-(1-benzofuran-5-ylamino)-7-methoxyquinazolin-6-yl]oxyheptanoate
SMILESCCOC(=O)CCCCCCOc1cc2c(Nc3ccc4occc4c3)ncnc2cc1OC
InChIInChI=1S/C26H29N3O5/c1-3-32-25(30)8-6-4-5-7-12-33-24-15-20-21(16-23(24)31-2)27-17-28-26(20)29-19-9-10-22-18(14-19)11-13-34-22/h9-11,13-17H,3-8,12H2,1-2H3,(H,27,28,29)
InChIKeyNSIZHHHUFITJQE-UHFFFAOYSA-N
XLogP6.02
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 7-[4-(1-benzofuran-5-ylamino)-7-methoxyquinazolin-6-yl]oxyheptanoate with MolForge

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Related Compounds

ethyl 7-[4-(4-benzoylanilino)-7-methoxyquinazolin-6-yl]oxyheptanoate
CID 141401410
ethyl 7-[4-(3-chloro-4-fluoroanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyheptanoate
CID 69009484
ethyl 7-[4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoate
CID 45141768
ethyl 4-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxybutanoate
CID 22478301
ethyl 4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxybutanoate
CID 141400565
ethyl N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]carbamate
CID 54587267
7-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172592
7-[4-(3-ethynyl-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxyheptanoic acid
CID 25026628
7-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-(oxiran-2-yl)heptan-1-one
CID 42597705
5-[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxypentanamide
CID 122195527
ethyl N-[4-[[6-[2-(diethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]carbamate
CID 129010598
7-[4-(3-ethynylanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172517

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-(1-benzofuran-5-ylamino)-7-methoxyquinazolin-6-yl]oxyheptanoate?
The IUPAC name of ethyl 7-[4-(1-benzofuran-5-ylamino)-7-methoxyquinazolin-6-yl]oxyheptanoate (CID 68672933) is ethyl 7-[4-(1-benzofuran-5-ylamino)-7-methoxyquinazolin-6-yl]oxyheptanoate.
What is the SMILES notation for ethyl 7-[4-(1-benzofuran-5-ylamino)-7-methoxyquinazolin-6-yl]oxyheptanoate?
The canonical SMILES for ethyl 7-[4-(1-benzofuran-5-ylamino)-7-methoxyquinazolin-6-yl]oxyheptanoate is CCOC(=O)CCCCCCOc1cc2c(Nc3ccc4occc4c3)ncnc2cc1OC.
What is the InChIKey of ethyl 7-[4-(1-benzofuran-5-ylamino)-7-methoxyquinazolin-6-yl]oxyheptanoate?
The InChIKey is NSIZHHHUFITJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-3-32-25(30)8-6-4-5-7-12-33-24-15-20-21(16-23(24)31-2)27-17-28-26(20)29-19-9-10-22-18(14-19)11-13-34-22/h9-11,13-17H,3-8,12H2,1-2H3,(H,27,28,29).
What are the key properties of ethyl 7-[4-(1-benzofuran-5-ylamino)-7-methoxyquinazolin-6-yl]oxyheptanoate?
ethyl 7-[4-(1-benzofuran-5-ylamino)-7-methoxyquinazolin-6-yl]oxyheptanoate has a molecular weight of 463.53 g/mol, XLogP of 6.02, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4-(1-benzofuran-5-ylamino)-7-methoxyquinazolin-6-yl]oxyheptanoate is sourced from PubChem (CID 68672933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).