1-[(3-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one

C28H26N2O2 — CID 45140794

IUPAC1-[(3-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one
SMILESC#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(C)c1
InChIInChI=1S/C28H26N2O2/c1-5-15-32-24-13-14-26-25(17-24)27(23-11-9-22(10-12-23)19(2)3)29-28(31)30(26)18-21-8-6-7-20(4)16-21/h1,6-14,16-17,19H,15,18H2,2-4H3
InChIKeyXSOMKHYVSFHDCU-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.56
Rot. Bonds6

About 1-[(3-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one

1-[(3-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one (PubChem CID 45140794) has the molecular formula C28H26N2O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one
PubChem CID45140794
Molecular FormulaC28H26N2O2
Molecular Weight422.53 g/mol
Exact Mass422.20
IUPAC Name1-[(3-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one
SMILESC#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(C)c1
InChIInChI=1S/C28H26N2O2/c1-5-15-32-24-13-14-26-25(17-24)27(23-11-9-22(10-12-23)19(2)3)29-28(31)30(26)18-21-8-6-7-20(4)16-21/h1,6-14,16-17,19H,15,18H2,2-4H3
InChIKeyXSOMKHYVSFHDCU-UHFFFAOYSA-N
XLogP5.56
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.56
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-[(3-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one?
The IUPAC name of 1-[(3-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one (CID 45140794) is 1-[(3-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one?
The canonical SMILES for 1-[(3-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one is C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(C)c1.
What is the InChIKey of 1-[(3-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one?
The InChIKey is XSOMKHYVSFHDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O2/c1-5-15-32-24-13-14-26-25(17-24)27(23-11-9-22(10-12-23)19(2)3)29-28(31)30(26)18-21-8-6-7-20(4)16-21/h1,6-14,16-17,19H,15,18H2,2-4H3.
What are the key properties of 1-[(3-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one?
1-[(3-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one has a molecular weight of 422.53 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one is sourced from PubChem (CID 45140794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).