2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-3H-quinazolin-4-one

C26H26N2O3 — CID 137045271

IUPAC2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-3H-quinazolin-4-one
SMILESCC(C)(C)c1ccc(OCCOc2ccc(-c3nc4ccccc4c(=O)[nH]3)cc2)cc1
InChIInChI=1S/C26H26N2O3/c1-26(2,3)19-10-14-21(15-11-19)31-17-16-30-20-12-8-18(9-13-20)24-27-23-7-5-4-6-22(23)25(29)28-24/h4-15H,16-17H2,1-3H3,(H,27,28,29)
InChIKeyHYHVZESCKVGRSJ-UHFFFAOYSA-N
MW414.51 g/mol
LogP5.35
Rot. Bonds6

About 2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-3H-quinazolin-4-one

2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-3H-quinazolin-4-one (PubChem CID 137045271) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-3H-quinazolin-4-one
PubChem CID137045271
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-3H-quinazolin-4-one
SMILESCC(C)(C)c1ccc(OCCOc2ccc(-c3nc4ccccc4c(=O)[nH]3)cc2)cc1
InChIInChI=1S/C26H26N2O3/c1-26(2,3)19-10-14-21(15-11-19)31-17-16-30-20-12-8-18(9-13-20)24-27-23-7-5-4-6-22(23)25(29)28-24/h4-15H,16-17H2,1-3H3,(H,27,28,29)
InChIKeyHYHVZESCKVGRSJ-UHFFFAOYSA-N
XLogP5.35
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-3H-quinazolin-4-one (CID 137045271) is 2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-3H-quinazolin-4-one is CC(C)(C)c1ccc(OCCOc2ccc(-c3nc4ccccc4c(=O)[nH]3)cc2)cc1.
What is the InChIKey of 2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-3H-quinazolin-4-one?
The InChIKey is HYHVZESCKVGRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-26(2,3)19-10-14-21(15-11-19)31-17-16-30-20-12-8-18(9-13-20)24-27-23-7-5-4-6-22(23)25(29)28-24/h4-15H,16-17H2,1-3H3,(H,27,28,29).
What are the key properties of 2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-3H-quinazolin-4-one?
2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-3H-quinazolin-4-one has a molecular weight of 414.51 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 137045271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).