ethyl 7-[4-(3-chloro-4-fluoroanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyheptanoate

C26H31ClFN3O5 — CID 69009484

IUPACethyl 7-[4-(3-chloro-4-fluoroanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyheptanoate
SMILESCCOC(=O)CCCCCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCOC
InChIInChI=1S/C26H31ClFN3O5/c1-3-34-25(32)8-6-4-5-7-11-35-24-16-22-19(15-23(24)36-13-12-33-2)26(30-17-29-22)31-18-9-10-21(28)20(27)14-18/h9-10,14-17H,3-8,11-13H2,1-2H3,(H,29,30,31)
InChIKeyZXDNPOLVQMDHCF-UHFFFAOYSA-N
MW520.00 g/mol
LogP6.08
Rot. Bonds15

About ethyl 7-[4-(3-chloro-4-fluoroanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyheptanoate

ethyl 7-[4-(3-chloro-4-fluoroanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyheptanoate (PubChem CID 69009484) has the molecular formula C26H31ClFN3O5 and a molecular weight of 520.00 g/mol. Its IUPAC name is ethyl 7-[4-(3-chloro-4-fluoroanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyheptanoate.

Molecular Properties

Compound Nameethyl 7-[4-(3-chloro-4-fluoroanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyheptanoate
PubChem CID69009484
Molecular FormulaC26H31ClFN3O5
Molecular Weight520.00 g/mol
Exact Mass519.19
IUPAC Nameethyl 7-[4-(3-chloro-4-fluoroanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyheptanoate
SMILESCCOC(=O)CCCCCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCOC
InChIInChI=1S/C26H31ClFN3O5/c1-3-34-25(32)8-6-4-5-7-11-35-24-16-22-19(15-23(24)36-13-12-33-2)26(30-17-29-22)31-18-9-10-21(28)20(27)14-18/h9-10,14-17H,3-8,11-13H2,1-2H3,(H,29,30,31)
InChIKeyZXDNPOLVQMDHCF-UHFFFAOYSA-N
XLogP6.08
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.00
LogP ≤ 56.08
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-(3-chloro-4-fluoroanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyheptanoate with MolForge

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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
7-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172592
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)-7-(3-methoxypropoxy)quinazoline-4,6-diamine
CID 118900258
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
pentadecyl 4-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxobutanoate
CID 118714954
1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one
CID 159161370
ethyl 4-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxybutanoate
CID 22478301
1-[4-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-yl]-2-ethoxyethanone
CID 142785443
ethyl 7-[4-(4-benzoylanilino)-7-methoxyquinazolin-6-yl]oxyheptanoate
CID 141401410
ethyl 7-[4-(1-benzofuran-5-ylamino)-7-methoxyquinazolin-6-yl]oxyheptanoate
CID 68672933

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-(3-chloro-4-fluoroanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyheptanoate?
The IUPAC name of ethyl 7-[4-(3-chloro-4-fluoroanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyheptanoate (CID 69009484) is ethyl 7-[4-(3-chloro-4-fluoroanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyheptanoate.
What is the SMILES notation for ethyl 7-[4-(3-chloro-4-fluoroanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyheptanoate?
The canonical SMILES for ethyl 7-[4-(3-chloro-4-fluoroanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyheptanoate is CCOC(=O)CCCCCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCOC.
What is the InChIKey of ethyl 7-[4-(3-chloro-4-fluoroanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyheptanoate?
The InChIKey is ZXDNPOLVQMDHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN3O5/c1-3-34-25(32)8-6-4-5-7-11-35-24-16-22-19(15-23(24)36-13-12-33-2)26(30-17-29-22)31-18-9-10-21(28)20(27)14-18/h9-10,14-17H,3-8,11-13H2,1-2H3,(H,29,30,31).
What are the key properties of ethyl 7-[4-(3-chloro-4-fluoroanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyheptanoate?
ethyl 7-[4-(3-chloro-4-fluoroanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyheptanoate has a molecular weight of 520.00 g/mol, XLogP of 6.08, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4-(3-chloro-4-fluoroanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyheptanoate is sourced from PubChem (CID 69009484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).