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

C29H28N2O2 — CID 45140795

IUPAC1-[(3-ethylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one
SMILESC#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(CC)c1
InChIInChI=1S/C29H28N2O2/c1-5-16-33-25-14-15-27-26(18-25)28(24-12-10-23(11-13-24)20(3)4)30-29(32)31(27)19-22-9-7-8-21(6-2)17-22/h1,7-15,17-18,20H,6,16,19H2,2-4H3
InChIKeySSFRINOBUQBZSM-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.81
Rot. Bonds7

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

1-[(3-ethylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one (PubChem CID 45140795) has the molecular formula C29H28N2O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-[(3-ethylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one.

Molecular Properties

Compound Name1-[(3-ethylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one
PubChem CID45140795
Molecular FormulaC29H28N2O2
Molecular Weight436.56 g/mol
Exact Mass436.22
IUPAC Name1-[(3-ethylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one
SMILESC#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(CC)c1
InChIInChI=1S/C29H28N2O2/c1-5-16-33-25-14-15-27-26(18-25)28(24-12-10-23(11-13-24)20(3)4)30-29(32)31(27)19-22-9-7-8-21(6-2)17-22/h1,7-15,17-18,20H,6,16,19H2,2-4H3
InChIKeySSFRINOBUQBZSM-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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Related Compounds

Atf-936
CID 44201334
1-[3-(2-Hydroxy-ethoxy)-benzyl]-4-(4-isopropyl-phenyl)-6-propargyloxy-1H-quinazolin-2-thione
CID 10028311
AXT914
CID 59259095
Calcium-Sensing Receptor Antagonists I
CID 10109178
1-[3-(2-Hydroxy-ethoxy)-benzyl]-4-(4-isopropyl-phenyl)-6-propargyloxy-1H-quinazolin-2-one
CID 10115992
2-(4-methylpiperazin-1-yl)-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide
CID 10120467
6-Allyloxy-1-isopropyl-4-(4-isopropyl-phenyl)-1H-quinazolin-2-one
CID 10133274
1-Benzyl-4-(4-isopropyl-phenyl)-6-propargyloxy-1H-quinazolin-2-one
CID 10158373
N-{3-[4-(4-isopropyl-phenyl)-2-oxo-6-propargyloxy-2H-quinazolin-1-ylmethyl]-phenyl}-2-[4-(2-methoxy-ethyl)-piperazin-1-yl]-acetamide
CID 10210971
4-(4-Isopropyl-phenyl)-1-(4-methyl-benzyl)-6-propargyloxy-1H-quinazolin-2-one
CID 45140595
1-(4-Ethyl-benzyl)-4-(4-isopropyl-phenyl)-6-propargyloxy-1H-quinazolin-2-one
CID 45140596
4-(4-Isopropyl-phenyl)-1-(4-methoxy-benzyl)-6-propargyloxy-1H-quinazolin-2-one
CID 45140791

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one?
The IUPAC name of 1-[(3-ethylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one (CID 45140795) is 1-[(3-ethylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one.
What is the SMILES notation for 1-[(3-ethylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one?
The canonical SMILES for 1-[(3-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)n2Cc1cccc(CC)c1.
What is the InChIKey of 1-[(3-ethylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one?
The InChIKey is SSFRINOBUQBZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O2/c1-5-16-33-25-14-15-27-26(18-25)28(24-12-10-23(11-13-24)20(3)4)30-29(32)31(27)19-22-9-7-8-21(6-2)17-22/h1,7-15,17-18,20H,6,16,19H2,2-4H3.
What are the key properties of 1-[(3-ethylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one?
1-[(3-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-[(3-ethylphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one is sourced from PubChem (CID 45140795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).