methyl 2-[4-[2-(2-methylphenyl)quinazolin-4-yl]oxybutoxy]-2-phenylacetate

C28H28N2O4 — CID 175593957

IUPACmethyl 2-[4-[2-(2-methylphenyl)quinazolin-4-yl]oxybutoxy]-2-phenylacetate
SMILESCOC(=O)C(OCCCCOc1nc(-c2ccccc2C)nc2ccccc12)c1ccccc1
InChIInChI=1S/C28H28N2O4/c1-20-12-6-7-15-22(20)26-29-24-17-9-8-16-23(24)27(30-26)34-19-11-10-18-33-25(28(31)32-2)21-13-4-3-5-14-21/h3-9,12-17,25H,10-11,18-19H2,1-2H3
InChIKeyGDXJKTZFLQQBNT-UHFFFAOYSA-N
MW456.54 g/mol
LogP5.70
Rot. Bonds10

About methyl 2-[4-[2-(2-methylphenyl)quinazolin-4-yl]oxybutoxy]-2-phenylacetate

methyl 2-[4-[2-(2-methylphenyl)quinazolin-4-yl]oxybutoxy]-2-phenylacetate (PubChem CID 175593957) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is methyl 2-[4-[2-(2-methylphenyl)quinazolin-4-yl]oxybutoxy]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(2-methylphenyl)quinazolin-4-yl]oxybutoxy]-2-phenylacetate
PubChem CID175593957
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Namemethyl 2-[4-[2-(2-methylphenyl)quinazolin-4-yl]oxybutoxy]-2-phenylacetate
SMILESCOC(=O)C(OCCCCOc1nc(-c2ccccc2C)nc2ccccc12)c1ccccc1
InChIInChI=1S/C28H28N2O4/c1-20-12-6-7-15-22(20)26-29-24-17-9-8-16-23(24)27(30-26)34-19-11-10-18-33-25(28(31)32-2)21-13-4-3-5-14-21/h3-9,12-17,25H,10-11,18-19H2,1-2H3
InChIKeyGDXJKTZFLQQBNT-UHFFFAOYSA-N
XLogP5.70
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(2-methylphenyl)quinazolin-4-yl]oxybutoxy]-2-phenylacetate?
The IUPAC name of methyl 2-[4-[2-(2-methylphenyl)quinazolin-4-yl]oxybutoxy]-2-phenylacetate (CID 175593957) is methyl 2-[4-[2-(2-methylphenyl)quinazolin-4-yl]oxybutoxy]-2-phenylacetate.
What is the SMILES notation for methyl 2-[4-[2-(2-methylphenyl)quinazolin-4-yl]oxybutoxy]-2-phenylacetate?
The canonical SMILES for methyl 2-[4-[2-(2-methylphenyl)quinazolin-4-yl]oxybutoxy]-2-phenylacetate is COC(=O)C(OCCCCOc1nc(-c2ccccc2C)nc2ccccc12)c1ccccc1.
What is the InChIKey of methyl 2-[4-[2-(2-methylphenyl)quinazolin-4-yl]oxybutoxy]-2-phenylacetate?
The InChIKey is GDXJKTZFLQQBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-20-12-6-7-15-22(20)26-29-24-17-9-8-16-23(24)27(30-26)34-19-11-10-18-33-25(28(31)32-2)21-13-4-3-5-14-21/h3-9,12-17,25H,10-11,18-19H2,1-2H3.
What are the key properties of methyl 2-[4-[2-(2-methylphenyl)quinazolin-4-yl]oxybutoxy]-2-phenylacetate?
methyl 2-[4-[2-(2-methylphenyl)quinazolin-4-yl]oxybutoxy]-2-phenylacetate has a molecular weight of 456.54 g/mol, XLogP of 5.70, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(2-methylphenyl)quinazolin-4-yl]oxybutoxy]-2-phenylacetate is sourced from PubChem (CID 175593957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).