1-[(2-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;1-[(3-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;1-[(2-hydroxy-6-methoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one

C86H82N6O10 — CID 87669952

IUPAC1-[(2-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;1-[(3-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;1-[(2-hydroxy-6-methoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one
SMILESC#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1c(O)cccc1OC.C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(OCC)c1.C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccccc1OCC
InChIInChI=1S/2C29H28N2O3.C28H26N2O4/c1-5-16-34-25-14-15-27-26(18-25)28(23-12-10-22(11-13-23)20(3)4)30-29(32)31(27)19-21-8-7-9-24(17-21)33-6-2;1-5-17-34-24-15-16-26-25(18-24)28(22-13-11-21(12-14-22)20(3)4)30-29(32)31(26)19-23-9-7-8-10-27(23)33-6-2;1-5-15-34-21-13-14-24-22(16-21)27(20-11-9-19(10-12-20)18(2)3)29-28(32)30(24)17-23-25(31)7-6-8-26(23)33-4/h1,7-15,17-18,20H,6,16,19H2,2-4H3;1,7-16,18,20H,6,17,19H2,2-4H3;1,6-14,16,18,31H,15,17H2,2-4H3
InChIKeyUNVYGLGRQNFHBI-UHFFFAOYSA-N
MW1359.63 g/mol
LogP16.25
Rot. Bonds23

About 1-[(2-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;1-[(3-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;1-[(2-hydroxy-6-methoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one

1-[(2-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;1-[(3-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;1-[(2-hydroxy-6-methoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one (PubChem CID 87669952) has the molecular formula C86H82N6O10 and a molecular weight of 1359.63 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;1-[(3-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;1-[(2-hydroxy-6-methoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one.

Molecular Properties

Compound Name1-[(2-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;1-[(3-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;1-[(2-hydroxy-6-methoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one
PubChem CID87669952
Molecular FormulaC86H82N6O10
Molecular Weight1359.63 g/mol
Exact Mass1358.61
IUPAC Name1-[(2-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;1-[(3-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;1-[(2-hydroxy-6-methoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one
SMILESC#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1c(O)cccc1OC.C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(OCC)c1.C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccccc1OCC
InChIInChI=1S/2C29H28N2O3.C28H26N2O4/c1-5-16-34-25-14-15-27-26(18-25)28(23-12-10-22(11-13-23)20(3)4)30-29(32)31(27)19-21-8-7-9-24(17-21)33-6-2;1-5-17-34-24-15-16-26-25(18-24)28(22-13-11-21(12-14-22)20(3)4)30-29(32)31(26)19-23-9-7-8-10-27(23)33-6-2;1-5-15-34-21-13-14-24-22(16-21)27(20-11-9-19(10-12-20)18(2)3)29-28(32)30(24)17-23-25(31)7-6-8-26(23)33-4/h1,7-15,17-18,20H,6,16,19H2,2-4H3;1,7-16,18,20H,6,17,19H2,2-4H3;1,6-14,16,18,31H,15,17H2,2-4H3
InChIKeyUNVYGLGRQNFHBI-UHFFFAOYSA-N
XLogP16.25
TPSA180.28 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001359.63
LogP ≤ 516.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;1-[(3-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;1-[(2-hydroxy-6-methoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one?
The IUPAC name of 1-[(2-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;1-[(3-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;1-[(2-hydroxy-6-methoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one (CID 87669952) is 1-[(2-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;1-[(3-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;1-[(2-hydroxy-6-methoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one.
What is the SMILES notation for 1-[(2-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;1-[(3-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;1-[(2-hydroxy-6-methoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one?
The canonical SMILES for 1-[(2-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;1-[(3-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;1-[(2-hydroxy-6-methoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one is C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1c(O)cccc1OC.C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(OCC)c1.C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccccc1OCC.
What is the InChIKey of 1-[(2-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;1-[(3-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;1-[(2-hydroxy-6-methoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one?
The InChIKey is UNVYGLGRQNFHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H28N2O3.C28H26N2O4/c1-5-16-34-25-14-15-27-26(18-25)28(23-12-10-22(11-13-23)20(3)4)30-29(32)31(27)19-21-8-7-9-24(17-21)33-6-2;1-5-17-34-24-15-16-26-25(18-24)28(22-13-11-21(12-14-22)20(3)4)30-29(32)31(26)19-23-9-7-8-10-27(23)33-6-2;1-5-15-34-21-13-14-24-22(16-21)27(20-11-9-19(10-12-20)18(2)3)29-28(32)30(24)17-23-25(31)7-6-8-26(23)33-4/h1,7-15,17-18,20H,6,16,19H2,2-4H3;1,7-16,18,20H,6,17,19H2,2-4H3;1,6-14,16,18,31H,15,17H2,2-4H3.
What are the key properties of 1-[(2-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;1-[(3-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;1-[(2-hydroxy-6-methoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one?
1-[(2-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;1-[(3-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;1-[(2-hydroxy-6-methoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one has a molecular weight of 1359.63 g/mol, XLogP of 16.25, 23 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;1-[(3-ethoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;1-[(2-hydroxy-6-methoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one is sourced from PubChem (CID 87669952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).