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

C29H28N2O4 — CID 59259144

IUPAC1-[(3-ethoxy-4-hydroxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one
SMILESC#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc(O)c(OCC)c1
InChIInChI=1S/C29H28N2O4/c1-5-15-35-23-12-13-25-24(17-23)28(22-10-8-21(9-11-22)19(3)4)30-29(33)31(25)18-20-7-14-26(32)27(16-20)34-6-2/h1,7-14,16-17,19,32H,6,15,18H2,2-4H3
InChIKeyHCJWJMMJGDBNHK-UHFFFAOYSA-N
MW468.55 g/mol
LogP5.35
Rot. Bonds8

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

1-[(3-ethoxy-4-hydroxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one (PubChem CID 59259144) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one.

Molecular Properties

Compound Name1-[(3-ethoxy-4-hydroxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one
PubChem CID59259144
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Name1-[(3-ethoxy-4-hydroxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one
SMILESC#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc(O)c(OCC)c1
InChIInChI=1S/C29H28N2O4/c1-5-15-35-23-12-13-25-24(17-23)28(22-10-8-21(9-11-22)19(3)4)30-29(33)31(25)18-20-7-14-26(32)27(16-20)34-6-2/h1,7-14,16-17,19,32H,6,15,18H2,2-4H3
InChIKeyHCJWJMMJGDBNHK-UHFFFAOYSA-N
XLogP5.35
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethoxy-4-hydroxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one?
The IUPAC name of 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one (CID 59259144) is 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one.
What is the SMILES notation for 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one?
The canonical SMILES for 1-[(3-ethoxy-4-hydroxyphenyl)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(O)c(OCC)c1.
What is the InChIKey of 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one?
The InChIKey is HCJWJMMJGDBNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-5-15-35-23-12-13-25-24(17-23)28(22-10-8-21(9-11-22)19(3)4)30-29(33)31(25)18-20-7-14-26(32)27(16-20)34-6-2/h1,7-14,16-17,19,32H,6,15,18H2,2-4H3.
What are the key properties of 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one?
1-[(3-ethoxy-4-hydroxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one has a molecular weight of 468.55 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one is sourced from PubChem (CID 59259144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).