[4-(2,4-dichloro-5-methoxyanilino)-5-(oxan-4-yloxy)quinazolin-7-yl] acetate

C22H21Cl2N3O5 — CID 22140824

IUPAC[4-(2,4-dichloro-5-methoxyanilino)-5-(oxan-4-yloxy)quinazolin-7-yl] acetate
SMILESCOc1cc(Nc2ncnc3cc(OC(C)=O)cc(OC4CCOCC4)c23)c(Cl)cc1Cl
InChIInChI=1S/C22H21Cl2N3O5/c1-12(28)31-14-7-18-21(20(8-14)32-13-3-5-30-6-4-13)22(26-11-25-18)27-17-10-19(29-2)16(24)9-15(17)23/h7-11,13H,3-6H2,1-2H3,(H,25,26,27)
InChIKeyBOAALUNRLAGASK-UHFFFAOYSA-N
MW478.33 g/mol
LogP5.17
Rot. Bonds6

About [4-(2,4-dichloro-5-methoxyanilino)-5-(oxan-4-yloxy)quinazolin-7-yl] acetate

[4-(2,4-dichloro-5-methoxyanilino)-5-(oxan-4-yloxy)quinazolin-7-yl] acetate (PubChem CID 22140824) has the molecular formula C22H21Cl2N3O5 and a molecular weight of 478.33 g/mol. Its IUPAC name is [4-(2,4-dichloro-5-methoxyanilino)-5-(oxan-4-yloxy)quinazolin-7-yl] acetate.

Molecular Properties

Compound Name[4-(2,4-dichloro-5-methoxyanilino)-5-(oxan-4-yloxy)quinazolin-7-yl] acetate
PubChem CID22140824
Molecular FormulaC22H21Cl2N3O5
Molecular Weight478.33 g/mol
Exact Mass477.09
IUPAC Name[4-(2,4-dichloro-5-methoxyanilino)-5-(oxan-4-yloxy)quinazolin-7-yl] acetate
SMILESCOc1cc(Nc2ncnc3cc(OC(C)=O)cc(OC4CCOCC4)c23)c(Cl)cc1Cl
InChIInChI=1S/C22H21Cl2N3O5/c1-12(28)31-14-7-18-21(20(8-14)32-13-3-5-30-6-4-13)22(26-11-25-18)27-17-10-19(29-2)16(24)9-15(17)23/h7-11,13H,3-6H2,1-2H3,(H,25,26,27)
InChIKeyBOAALUNRLAGASK-UHFFFAOYSA-N
XLogP5.17
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.33
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dichloro-5-methoxyanilino)-5-(oxan-4-yloxy)quinazolin-7-yl] acetate?
The IUPAC name of [4-(2,4-dichloro-5-methoxyanilino)-5-(oxan-4-yloxy)quinazolin-7-yl] acetate (CID 22140824) is [4-(2,4-dichloro-5-methoxyanilino)-5-(oxan-4-yloxy)quinazolin-7-yl] acetate.
What is the SMILES notation for [4-(2,4-dichloro-5-methoxyanilino)-5-(oxan-4-yloxy)quinazolin-7-yl] acetate?
The canonical SMILES for [4-(2,4-dichloro-5-methoxyanilino)-5-(oxan-4-yloxy)quinazolin-7-yl] acetate is COc1cc(Nc2ncnc3cc(OC(C)=O)cc(OC4CCOCC4)c23)c(Cl)cc1Cl.
What is the InChIKey of [4-(2,4-dichloro-5-methoxyanilino)-5-(oxan-4-yloxy)quinazolin-7-yl] acetate?
The InChIKey is BOAALUNRLAGASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O5/c1-12(28)31-14-7-18-21(20(8-14)32-13-3-5-30-6-4-13)22(26-11-25-18)27-17-10-19(29-2)16(24)9-15(17)23/h7-11,13H,3-6H2,1-2H3,(H,25,26,27).
What are the key properties of [4-(2,4-dichloro-5-methoxyanilino)-5-(oxan-4-yloxy)quinazolin-7-yl] acetate?
[4-(2,4-dichloro-5-methoxyanilino)-5-(oxan-4-yloxy)quinazolin-7-yl] acetate has a molecular weight of 478.33 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dichloro-5-methoxyanilino)-5-(oxan-4-yloxy)quinazolin-7-yl] acetate is sourced from PubChem (CID 22140824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).