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

C29H28N2O3 — CID 45140792

IUPAC1-[(4-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one
SMILESC#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc(OCC)cc1
InChIInChI=1S/C29H28N2O3/c1-5-17-34-25-15-16-27-26(18-25)28(23-11-9-22(10-12-23)20(3)4)30-29(32)31(27)19-21-7-13-24(14-8-21)33-6-2/h1,7-16,18,20H,6,17,19H2,2-4H3
InChIKeyXLNIYHRYFHFTEJ-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.65
Rot. Bonds8

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

1-[(4-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one (PubChem CID 45140792) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one.

Molecular Properties

Compound Name1-[(4-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one
PubChem CID45140792
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name1-[(4-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one
SMILESC#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc(OCC)cc1
InChIInChI=1S/C29H28N2O3/c1-5-17-34-25-15-16-27-26(18-25)28(23-11-9-22(10-12-23)20(3)4)30-29(32)31(27)19-21-7-13-24(14-8-21)33-6-2/h1,7-16,18,20H,6,17,19H2,2-4H3
InChIKeyXLNIYHRYFHFTEJ-UHFFFAOYSA-N
XLogP5.65
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one?
The IUPAC name of 1-[(4-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one (CID 45140792) is 1-[(4-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one.
What is the SMILES notation for 1-[(4-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one?
The canonical SMILES for 1-[(4-ethoxyphenyl)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(OCC)cc1.
What is the InChIKey of 1-[(4-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one?
The InChIKey is XLNIYHRYFHFTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-5-17-34-25-15-16-27-26(18-25)28(23-11-9-22(10-12-23)20(3)4)30-29(32)31(27)19-21-7-13-24(14-8-21)33-6-2/h1,7-16,18,20H,6,17,19H2,2-4H3.
What are the key properties of 1-[(4-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one?
1-[(4-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one has a molecular weight of 452.55 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one is sourced from PubChem (CID 45140792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).