3-butan-2-yl-2-ethyl-2-[4-(oxolan-2-ylmethoxy)phenyl]-1H-quinazolin-4-one

C25H32N2O3 — CID 54779143

IUPAC3-butan-2-yl-2-ethyl-2-[4-(oxolan-2-ylmethoxy)phenyl]-1H-quinazolin-4-one
SMILESCCC(C)N1C(=O)c2ccccc2NC1(CC)c1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C25H32N2O3/c1-4-18(3)27-24(28)22-10-6-7-11-23(22)26-25(27,5-2)19-12-14-20(15-13-19)30-17-21-9-8-16-29-21/h6-7,10-15,18,21,26H,4-5,8-9,16-17H2,1-3H3
InChIKeyBHQKCDVBHUNLNQ-UHFFFAOYSA-N
MW408.54 g/mol
LogP5.17
Rot. Bonds7

About 3-butan-2-yl-2-ethyl-2-[4-(oxolan-2-ylmethoxy)phenyl]-1H-quinazolin-4-one

3-butan-2-yl-2-ethyl-2-[4-(oxolan-2-ylmethoxy)phenyl]-1H-quinazolin-4-one (PubChem CID 54779143) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 3-butan-2-yl-2-ethyl-2-[4-(oxolan-2-ylmethoxy)phenyl]-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-butan-2-yl-2-ethyl-2-[4-(oxolan-2-ylmethoxy)phenyl]-1H-quinazolin-4-one
PubChem CID54779143
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name3-butan-2-yl-2-ethyl-2-[4-(oxolan-2-ylmethoxy)phenyl]-1H-quinazolin-4-one
SMILESCCC(C)N1C(=O)c2ccccc2NC1(CC)c1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C25H32N2O3/c1-4-18(3)27-24(28)22-10-6-7-11-23(22)26-25(27,5-2)19-12-14-20(15-13-19)30-17-21-9-8-16-29-21/h6-7,10-15,18,21,26H,4-5,8-9,16-17H2,1-3H3
InChIKeyBHQKCDVBHUNLNQ-UHFFFAOYSA-N
XLogP5.17
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-butan-2-yl-2-ethyl-2-[4-(oxolan-2-ylmethoxy)phenyl]-1H-quinazolin-4-one with MolForge

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Related Compounds

3-butan-2-yl-2-methyl-2-[2-(oxolan-2-ylmethoxy)phenyl]-1H-quinazolin-4-one
CID 54779127
3-butan-2-yl-2-[4-(2-ethoxyethoxy)phenyl]-2-ethyl-1H-quinazolin-4-one
CID 54779142
2-ethyl-2-(4-pentoxyphenyl)-3-propan-2-yl-1H-quinazolin-4-one
CID 54777925
2-methyl-2-[3-(oxolan-2-ylmethoxy)phenyl]-3-propyl-1H-quinazolin-4-one
CID 54777762
2-[4-(2-methoxyethoxy)phenyl]-2-methyl-3-(oxolan-2-ylmethyl)-1H-quinazolin-4-one
CID 54779784
2-[3-(oxolan-2-ylmethoxy)phenyl]-3-propan-2-yl-1,2-dihydroquinazolin-4-one
CID 54777891
3-butan-2-yl-2-methyl-2-(4-pentoxyphenyl)-1H-quinazolin-4-one
CID 54779182
(2R)-2-(4-ethoxyphenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 25384421
3-butan-2-yl-2,2-dimethyl-1H-quinazolin-4-one
CID 54779141
5,5-diethyl-3-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]imidazolidine-2,4-dione
CID 97253201
2,3-diethyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1H-quinazolin-4-one
CID 54780558
2-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]isoindole-1,3-dione
CID 41444589

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-2-ethyl-2-[4-(oxolan-2-ylmethoxy)phenyl]-1H-quinazolin-4-one?
The IUPAC name of 3-butan-2-yl-2-ethyl-2-[4-(oxolan-2-ylmethoxy)phenyl]-1H-quinazolin-4-one (CID 54779143) is 3-butan-2-yl-2-ethyl-2-[4-(oxolan-2-ylmethoxy)phenyl]-1H-quinazolin-4-one.
What is the SMILES notation for 3-butan-2-yl-2-ethyl-2-[4-(oxolan-2-ylmethoxy)phenyl]-1H-quinazolin-4-one?
The canonical SMILES for 3-butan-2-yl-2-ethyl-2-[4-(oxolan-2-ylmethoxy)phenyl]-1H-quinazolin-4-one is CCC(C)N1C(=O)c2ccccc2NC1(CC)c1ccc(OCC2CCCO2)cc1.
What is the InChIKey of 3-butan-2-yl-2-ethyl-2-[4-(oxolan-2-ylmethoxy)phenyl]-1H-quinazolin-4-one?
The InChIKey is BHQKCDVBHUNLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-4-18(3)27-24(28)22-10-6-7-11-23(22)26-25(27,5-2)19-12-14-20(15-13-19)30-17-21-9-8-16-29-21/h6-7,10-15,18,21,26H,4-5,8-9,16-17H2,1-3H3.
What are the key properties of 3-butan-2-yl-2-ethyl-2-[4-(oxolan-2-ylmethoxy)phenyl]-1H-quinazolin-4-one?
3-butan-2-yl-2-ethyl-2-[4-(oxolan-2-ylmethoxy)phenyl]-1H-quinazolin-4-one has a molecular weight of 408.54 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-2-ethyl-2-[4-(oxolan-2-ylmethoxy)phenyl]-1H-quinazolin-4-one is sourced from PubChem (CID 54779143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).