2-methyl-2-[2-(3-methylbutoxy)phenyl]-3-prop-2-enyl-1H-quinazolin-4-one

C23H28N2O2 — CID 54779464

IUPAC2-methyl-2-[2-(3-methylbutoxy)phenyl]-3-prop-2-enyl-1H-quinazolin-4-one
SMILESC=CCN1C(=O)c2ccccc2NC1(C)c1ccccc1OCCC(C)C
InChIInChI=1S/C23H28N2O2/c1-5-15-25-22(26)18-10-6-8-12-20(18)24-23(25,4)19-11-7-9-13-21(19)27-16-14-17(2)3/h5-13,17,24H,1,14-16H2,2-4H3
InChIKeyGFPOOFCAHMIDLV-UHFFFAOYSA-N
MW364.49 g/mol
LogP5.04
Rot. Bonds7

About 2-methyl-2-[2-(3-methylbutoxy)phenyl]-3-prop-2-enyl-1H-quinazolin-4-one

2-methyl-2-[2-(3-methylbutoxy)phenyl]-3-prop-2-enyl-1H-quinazolin-4-one (PubChem CID 54779464) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-methyl-2-[2-(3-methylbutoxy)phenyl]-3-prop-2-enyl-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-methyl-2-[2-(3-methylbutoxy)phenyl]-3-prop-2-enyl-1H-quinazolin-4-one
PubChem CID54779464
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name2-methyl-2-[2-(3-methylbutoxy)phenyl]-3-prop-2-enyl-1H-quinazolin-4-one
SMILESC=CCN1C(=O)c2ccccc2NC1(C)c1ccccc1OCCC(C)C
InChIInChI=1S/C23H28N2O2/c1-5-15-25-22(26)18-10-6-8-12-20(18)24-23(25,4)19-11-7-9-13-21(19)27-16-14-17(2)3/h5-13,17,24H,1,14-16H2,2-4H3
InChIKeyGFPOOFCAHMIDLV-UHFFFAOYSA-N
XLogP5.04
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-(3-methylbutoxy)phenyl]-3-prop-2-enyl-1H-quinazolin-4-one?
The IUPAC name of 2-methyl-2-[2-(3-methylbutoxy)phenyl]-3-prop-2-enyl-1H-quinazolin-4-one (CID 54779464) is 2-methyl-2-[2-(3-methylbutoxy)phenyl]-3-prop-2-enyl-1H-quinazolin-4-one.
What is the SMILES notation for 2-methyl-2-[2-(3-methylbutoxy)phenyl]-3-prop-2-enyl-1H-quinazolin-4-one?
The canonical SMILES for 2-methyl-2-[2-(3-methylbutoxy)phenyl]-3-prop-2-enyl-1H-quinazolin-4-one is C=CCN1C(=O)c2ccccc2NC1(C)c1ccccc1OCCC(C)C.
What is the InChIKey of 2-methyl-2-[2-(3-methylbutoxy)phenyl]-3-prop-2-enyl-1H-quinazolin-4-one?
The InChIKey is GFPOOFCAHMIDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-5-15-25-22(26)18-10-6-8-12-20(18)24-23(25,4)19-11-7-9-13-21(19)27-16-14-17(2)3/h5-13,17,24H,1,14-16H2,2-4H3.
What are the key properties of 2-methyl-2-[2-(3-methylbutoxy)phenyl]-3-prop-2-enyl-1H-quinazolin-4-one?
2-methyl-2-[2-(3-methylbutoxy)phenyl]-3-prop-2-enyl-1H-quinazolin-4-one has a molecular weight of 364.49 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-(3-methylbutoxy)phenyl]-3-prop-2-enyl-1H-quinazolin-4-one is sourced from PubChem (CID 54779464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).