3-(2-propan-2-ylphenyl)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-dihydroquinazolin-4-one

C28H23F3N2O2 — CID 4919242

IUPAC3-(2-propan-2-ylphenyl)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-dihydroquinazolin-4-one
SMILESCC(C)c1ccccc1N1C(=O)c2ccccc2NC1c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C28H23F3N2O2/c1-17(2)20-10-4-6-13-23(20)33-26(32-22-12-5-3-11-21(22)27(33)34)25-15-14-24(35-25)18-8-7-9-19(16-18)28(29,30)31/h3-17,26,32H,1-2H3
InChIKeyQODHRXOWYYWKFJ-UHFFFAOYSA-N
MW476.50 g/mol
LogP7.86
Rot. Bonds4

About 3-(2-propan-2-ylphenyl)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-dihydroquinazolin-4-one

3-(2-propan-2-ylphenyl)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-dihydroquinazolin-4-one (PubChem CID 4919242) has the molecular formula C28H23F3N2O2 and a molecular weight of 476.50 g/mol. Its IUPAC name is 3-(2-propan-2-ylphenyl)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name3-(2-propan-2-ylphenyl)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-dihydroquinazolin-4-one
PubChem CID4919242
Molecular FormulaC28H23F3N2O2
Molecular Weight476.50 g/mol
Exact Mass476.17
IUPAC Name3-(2-propan-2-ylphenyl)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-dihydroquinazolin-4-one
SMILESCC(C)c1ccccc1N1C(=O)c2ccccc2NC1c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C28H23F3N2O2/c1-17(2)20-10-4-6-13-23(20)33-26(32-22-12-5-3-11-21(22)27(33)34)25-15-14-24(35-25)18-8-7-9-19(16-18)28(29,30)31/h3-17,26,32H,1-2H3
InChIKeyQODHRXOWYYWKFJ-UHFFFAOYSA-N
XLogP7.86
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-propan-2-ylphenyl)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of 3-(2-propan-2-ylphenyl)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-dihydroquinazolin-4-one (CID 4919242) is 3-(2-propan-2-ylphenyl)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 3-(2-propan-2-ylphenyl)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 3-(2-propan-2-ylphenyl)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-dihydroquinazolin-4-one is CC(C)c1ccccc1N1C(=O)c2ccccc2NC1c1ccc(-c2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of 3-(2-propan-2-ylphenyl)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-dihydroquinazolin-4-one?
The InChIKey is QODHRXOWYYWKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2O2/c1-17(2)20-10-4-6-13-23(20)33-26(32-22-12-5-3-11-21(22)27(33)34)25-15-14-24(35-25)18-8-7-9-19(16-18)28(29,30)31/h3-17,26,32H,1-2H3.
What are the key properties of 3-(2-propan-2-ylphenyl)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-dihydroquinazolin-4-one?
3-(2-propan-2-ylphenyl)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-dihydroquinazolin-4-one has a molecular weight of 476.50 g/mol, XLogP of 7.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-propan-2-ylphenyl)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 4919242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).