[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-oxo-4-(4-pentylphenyl)butanoate

C25H28N2O4 — CID 135816943

IUPAC[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-oxo-4-(4-pentylphenyl)butanoate
SMILESCCCCCc1ccc(C(=O)CCC(=O)O[C@@H](C)c2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C25H28N2O4/c1-3-4-5-8-18-11-13-19(14-12-18)22(28)15-16-23(29)31-17(2)24-26-21-10-7-6-9-20(21)25(30)27-24/h6-7,9-14,17H,3-5,8,15-16H2,1-2H3,(H,26,27,30)/t17-/m0/s1
InChIKeyDYUIMHCBKFGFST-KRWDZBQOSA-N
MW420.51 g/mol
LogP4.92
Rot. Bonds10

About [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-oxo-4-(4-pentylphenyl)butanoate

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-oxo-4-(4-pentylphenyl)butanoate (PubChem CID 135816943) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-oxo-4-(4-pentylphenyl)butanoate.

Molecular Properties

Compound Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-oxo-4-(4-pentylphenyl)butanoate
PubChem CID135816943
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-oxo-4-(4-pentylphenyl)butanoate
SMILESCCCCCc1ccc(C(=O)CCC(=O)O[C@@H](C)c2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C25H28N2O4/c1-3-4-5-8-18-11-13-19(14-12-18)22(28)15-16-23(29)31-17(2)24-26-21-10-7-6-9-20(21)25(30)27-24/h6-7,9-14,17H,3-5,8,15-16H2,1-2H3,(H,26,27,30)/t17-/m0/s1
InChIKeyDYUIMHCBKFGFST-KRWDZBQOSA-N
XLogP4.92
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-oxo-4-(4-pentylphenyl)butanoate?
The IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-oxo-4-(4-pentylphenyl)butanoate (CID 135816943) is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-oxo-4-(4-pentylphenyl)butanoate.
What is the SMILES notation for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-oxo-4-(4-pentylphenyl)butanoate?
The canonical SMILES for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-oxo-4-(4-pentylphenyl)butanoate is CCCCCc1ccc(C(=O)CCC(=O)O[C@@H](C)c2nc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-oxo-4-(4-pentylphenyl)butanoate?
The InChIKey is DYUIMHCBKFGFST-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-3-4-5-8-18-11-13-19(14-12-18)22(28)15-16-23(29)31-17(2)24-26-21-10-7-6-9-20(21)25(30)27-24/h6-7,9-14,17H,3-5,8,15-16H2,1-2H3,(H,26,27,30)/t17-/m0/s1.
What are the key properties of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-oxo-4-(4-pentylphenyl)butanoate?
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-oxo-4-(4-pentylphenyl)butanoate has a molecular weight of 420.51 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-oxo-4-(4-pentylphenyl)butanoate is sourced from PubChem (CID 135816943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).