2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one

C25H32N2O4 — CID 54779756

IUPAC2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
SMILESCOc1cc(C2Nc3ccccc3C(=O)N2CC2CCCO2)ccc1OCCC(C)C
InChIInChI=1S/C25H32N2O4/c1-17(2)12-14-31-22-11-10-18(15-23(22)29-3)24-26-21-9-5-4-8-20(21)25(28)27(24)16-19-7-6-13-30-19/h4-5,8-11,15,17,19,24,26H,6-7,12-14,16H2,1-3H3
InChIKeyTVLXAWTXTGSSMT-UHFFFAOYSA-N
MW424.54 g/mol
LogP4.87
Rot. Bonds8

About 2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one

2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one (PubChem CID 54779756) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
PubChem CID54779756
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
SMILESCOc1cc(C2Nc3ccccc3C(=O)N2CC2CCCO2)ccc1OCCC(C)C
InChIInChI=1S/C25H32N2O4/c1-17(2)12-14-31-22-11-10-18(15-23(22)29-3)24-26-21-9-5-4-8-20(21)25(28)27(24)16-19-7-6-13-30-19/h4-5,8-11,15,17,19,24,26H,6-7,12-14,16H2,1-3H3
InChIKeyTVLXAWTXTGSSMT-UHFFFAOYSA-N
XLogP4.87
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one with MolForge

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Related Compounds

2-(3-methoxy-4-propan-2-yloxyphenyl)-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 24512402
(2R)-2-(3-fluoro-4-methoxyphenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 41038506
N-ethyl-2-[2-methoxy-4-[(2R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-2-yl]phenoxy]acetamide
CID 51546802
N-ethyl-2-[2-methoxy-4-[(2S)-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-2-yl]phenoxy]acetamide
CID 51546805
(2R)-2-(4-methoxyphenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 41038616
(4R)-3-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-[[(2S)-oxolan-2-yl]methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767190
(4E)-4-[hydroxy(phenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6170940
(2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,4-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 26638808
3-(oxolan-2-ylmethyl)-2-[4-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one
CID 54780068
(2R)-2-(4-ethoxyphenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 25384421
2-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 42919178
(2R)-2-(3-methylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 95167778

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of 2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one (CID 54779756) is 2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one is COc1cc(C2Nc3ccccc3C(=O)N2CC2CCCO2)ccc1OCCC(C)C.
What is the InChIKey of 2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is TVLXAWTXTGSSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-17(2)12-14-31-22-11-10-18(15-23(22)29-3)24-26-21-9-5-4-8-20(21)25(28)27(24)16-19-7-6-13-30-19/h4-5,8-11,15,17,19,24,26H,6-7,12-14,16H2,1-3H3.
What are the key properties of 2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one?
2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 424.54 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 54779756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).