1-[(4-ethylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one

C29H28N2O2 — CID 45140596

IUPAC1-[(4-ethylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one
SMILESC#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc(CC)cc1
InChIInChI=1S/C29H28N2O2/c1-5-17-33-25-15-16-27-26(18-25)28(24-13-11-23(12-14-24)20(3)4)30-29(32)31(27)19-22-9-7-21(6-2)8-10-22/h1,7-16,18,20H,6,17,19H2,2-4H3
InChIKeyJMGZYAFHMBLNDC-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.81
Rot. Bonds7

About 1-[(4-ethylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one

1-[(4-ethylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one (PubChem CID 45140596) has the molecular formula C29H28N2O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-[(4-ethylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one.

Molecular Properties

Compound Name1-[(4-ethylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one
PubChem CID45140596
Molecular FormulaC29H28N2O2
Molecular Weight436.56 g/mol
Exact Mass436.22
IUPAC Name1-[(4-ethylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one
SMILESC#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc(CC)cc1
InChIInChI=1S/C29H28N2O2/c1-5-17-33-25-15-16-27-26(18-25)28(24-13-11-23(12-14-24)20(3)4)30-29(32)31(27)19-22-9-7-21(6-2)8-10-22/h1,7-16,18,20H,6,17,19H2,2-4H3
InChIKeyJMGZYAFHMBLNDC-UHFFFAOYSA-N
XLogP5.81
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one?
The IUPAC name of 1-[(4-ethylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one (CID 45140596) is 1-[(4-ethylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one.
What is the SMILES notation for 1-[(4-ethylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one?
The canonical SMILES for 1-[(4-ethylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one is C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc(CC)cc1.
What is the InChIKey of 1-[(4-ethylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one?
The InChIKey is JMGZYAFHMBLNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O2/c1-5-17-33-25-15-16-27-26(18-25)28(24-13-11-23(12-14-24)20(3)4)30-29(32)31(27)19-22-9-7-21(6-2)8-10-22/h1,7-16,18,20H,6,17,19H2,2-4H3.
What are the key properties of 1-[(4-ethylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one?
1-[(4-ethylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one has a molecular weight of 436.56 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one is sourced from PubChem (CID 45140596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).