methyl 2-[5-[2-(4-methylphenyl)quinazolin-4-yl]oxypentoxy]-2-phenylacetate

C29H30N2O4 — CID 175593939

IUPACmethyl 2-[5-[2-(4-methylphenyl)quinazolin-4-yl]oxypentoxy]-2-phenylacetate
SMILESCOC(=O)C(OCCCCCOc1nc(-c2ccc(C)cc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C29H30N2O4/c1-21-15-17-23(18-16-21)27-30-25-14-8-7-13-24(25)28(31-27)35-20-10-4-9-19-34-26(29(32)33-2)22-11-5-3-6-12-22/h3,5-8,11-18,26H,4,9-10,19-20H2,1-2H3
InChIKeyGDOWKQCNLJBRAQ-UHFFFAOYSA-N
MW470.57 g/mol
LogP6.09
Rot. Bonds11

About methyl 2-[5-[2-(4-methylphenyl)quinazolin-4-yl]oxypentoxy]-2-phenylacetate

methyl 2-[5-[2-(4-methylphenyl)quinazolin-4-yl]oxypentoxy]-2-phenylacetate (PubChem CID 175593939) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is methyl 2-[5-[2-(4-methylphenyl)quinazolin-4-yl]oxypentoxy]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[5-[2-(4-methylphenyl)quinazolin-4-yl]oxypentoxy]-2-phenylacetate
PubChem CID175593939
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Namemethyl 2-[5-[2-(4-methylphenyl)quinazolin-4-yl]oxypentoxy]-2-phenylacetate
SMILESCOC(=O)C(OCCCCCOc1nc(-c2ccc(C)cc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C29H30N2O4/c1-21-15-17-23(18-16-21)27-30-25-14-8-7-13-24(25)28(31-27)35-20-10-4-9-19-34-26(29(32)33-2)22-11-5-3-6-12-22/h3,5-8,11-18,26H,4,9-10,19-20H2,1-2H3
InChIKeyGDOWKQCNLJBRAQ-UHFFFAOYSA-N
XLogP6.09
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 56.09
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-[5-[2-(4-methylphenyl)quinazolin-4-yl]oxypentoxy]-2-phenylacetate?
The IUPAC name of methyl 2-[5-[2-(4-methylphenyl)quinazolin-4-yl]oxypentoxy]-2-phenylacetate (CID 175593939) is methyl 2-[5-[2-(4-methylphenyl)quinazolin-4-yl]oxypentoxy]-2-phenylacetate.
What is the SMILES notation for methyl 2-[5-[2-(4-methylphenyl)quinazolin-4-yl]oxypentoxy]-2-phenylacetate?
The canonical SMILES for methyl 2-[5-[2-(4-methylphenyl)quinazolin-4-yl]oxypentoxy]-2-phenylacetate is COC(=O)C(OCCCCCOc1nc(-c2ccc(C)cc2)nc2ccccc12)c1ccccc1.
What is the InChIKey of methyl 2-[5-[2-(4-methylphenyl)quinazolin-4-yl]oxypentoxy]-2-phenylacetate?
The InChIKey is GDOWKQCNLJBRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-21-15-17-23(18-16-21)27-30-25-14-8-7-13-24(25)28(31-27)35-20-10-4-9-19-34-26(29(32)33-2)22-11-5-3-6-12-22/h3,5-8,11-18,26H,4,9-10,19-20H2,1-2H3.
What are the key properties of methyl 2-[5-[2-(4-methylphenyl)quinazolin-4-yl]oxypentoxy]-2-phenylacetate?
methyl 2-[5-[2-(4-methylphenyl)quinazolin-4-yl]oxypentoxy]-2-phenylacetate has a molecular weight of 470.57 g/mol, XLogP of 6.09, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[2-(4-methylphenyl)quinazolin-4-yl]oxypentoxy]-2-phenylacetate is sourced from PubChem (CID 175593939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).