1-[2-[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]phenyl]ethyl acetate

C30H28N2O4 — CID 87673212

IUPAC1-[2-[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]phenyl]ethyl acetate
SMILESC#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2-c1ccccc1C(C)OC(C)=O
InChIInChI=1S/C30H28N2O4/c1-6-17-35-24-15-16-28-26(18-24)29(23-13-11-22(12-14-23)19(2)3)31-30(34)32(28)27-10-8-7-9-25(27)20(4)36-21(5)33/h1,7-16,18-20H,17H2,2-5H3
InChIKeyIKFITIBERFKWHF-UHFFFAOYSA-N
MW480.56 g/mol
LogP5.81
Rot. Bonds7

About 1-[2-[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]phenyl]ethyl acetate

1-[2-[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]phenyl]ethyl acetate (PubChem CID 87673212) has the molecular formula C30H28N2O4 and a molecular weight of 480.56 g/mol. Its IUPAC name is 1-[2-[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]phenyl]ethyl acetate.

Molecular Properties

Compound Name1-[2-[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]phenyl]ethyl acetate
PubChem CID87673212
Molecular FormulaC30H28N2O4
Molecular Weight480.56 g/mol
Exact Mass480.20
IUPAC Name1-[2-[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]phenyl]ethyl acetate
SMILESC#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2-c1ccccc1C(C)OC(C)=O
InChIInChI=1S/C30H28N2O4/c1-6-17-35-24-15-16-28-26(18-24)29(23-13-11-22(12-14-23)19(2)3)31-30(34)32(28)27-10-8-7-9-25(27)20(4)36-21(5)33/h1,7-16,18-20H,17H2,2-5H3
InChIKeyIKFITIBERFKWHF-UHFFFAOYSA-N
XLogP5.81
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 55.81
H-Bond Donors ≤ 50
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-[2-[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]phenyl]ethyl acetate?
The IUPAC name of 1-[2-[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]phenyl]ethyl acetate (CID 87673212) is 1-[2-[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]phenyl]ethyl acetate.
What is the SMILES notation for 1-[2-[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]phenyl]ethyl acetate?
The canonical SMILES for 1-[2-[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]phenyl]ethyl acetate is C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2-c1ccccc1C(C)OC(C)=O.
What is the InChIKey of 1-[2-[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]phenyl]ethyl acetate?
The InChIKey is IKFITIBERFKWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O4/c1-6-17-35-24-15-16-28-26(18-24)29(23-13-11-22(12-14-23)19(2)3)31-30(34)32(28)27-10-8-7-9-25(27)20(4)36-21(5)33/h1,7-16,18-20H,17H2,2-5H3.
What are the key properties of 1-[2-[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]phenyl]ethyl acetate?
1-[2-[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]phenyl]ethyl acetate has a molecular weight of 480.56 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]phenyl]ethyl acetate is sourced from PubChem (CID 87673212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).