1-[2-(3-bromophenyl)-2-oxoethyl]-6,7-dimethoxy-3-(oxolan-2-ylmethyl)quinazoline-2,4-dione

C23H23BrN2O6 — CID 22429930

IUPAC1-[2-(3-bromophenyl)-2-oxoethyl]-6,7-dimethoxy-3-(oxolan-2-ylmethyl)quinazoline-2,4-dione
SMILESCOc1cc2c(=O)n(CC3CCCO3)c(=O)n(CC(=O)c3cccc(Br)c3)c2cc1OC
InChIInChI=1S/C23H23BrN2O6/c1-30-20-10-17-18(11-21(20)31-2)25(13-19(27)14-5-3-6-15(24)9-14)23(29)26(22(17)28)12-16-7-4-8-32-16/h3,5-6,9-11,16H,4,7-8,12-13H2,1-2H3
InChIKeyLHYLRUUMKCOSBZ-UHFFFAOYSA-N
MW503.35 g/mol
LogP3.00
Rot. Bonds7

About 1-[2-(3-bromophenyl)-2-oxoethyl]-6,7-dimethoxy-3-(oxolan-2-ylmethyl)quinazoline-2,4-dione

1-[2-(3-bromophenyl)-2-oxoethyl]-6,7-dimethoxy-3-(oxolan-2-ylmethyl)quinazoline-2,4-dione (PubChem CID 22429930) has the molecular formula C23H23BrN2O6 and a molecular weight of 503.35 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)-2-oxoethyl]-6,7-dimethoxy-3-(oxolan-2-ylmethyl)quinazoline-2,4-dione.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)-2-oxoethyl]-6,7-dimethoxy-3-(oxolan-2-ylmethyl)quinazoline-2,4-dione
PubChem CID22429930
Molecular FormulaC23H23BrN2O6
Molecular Weight503.35 g/mol
Exact Mass502.07
IUPAC Name1-[2-(3-bromophenyl)-2-oxoethyl]-6,7-dimethoxy-3-(oxolan-2-ylmethyl)quinazoline-2,4-dione
SMILESCOc1cc2c(=O)n(CC3CCCO3)c(=O)n(CC(=O)c3cccc(Br)c3)c2cc1OC
InChIInChI=1S/C23H23BrN2O6/c1-30-20-10-17-18(11-21(20)31-2)25(13-19(27)14-5-3-6-15(24)9-14)23(29)26(22(17)28)12-16-7-4-8-32-16/h3,5-6,9-11,16H,4,7-8,12-13H2,1-2H3
InChIKeyLHYLRUUMKCOSBZ-UHFFFAOYSA-N
XLogP3.00
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.35
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)-2-oxoethyl]-6,7-dimethoxy-3-(oxolan-2-ylmethyl)quinazoline-2,4-dione?
The IUPAC name of 1-[2-(3-bromophenyl)-2-oxoethyl]-6,7-dimethoxy-3-(oxolan-2-ylmethyl)quinazoline-2,4-dione (CID 22429930) is 1-[2-(3-bromophenyl)-2-oxoethyl]-6,7-dimethoxy-3-(oxolan-2-ylmethyl)quinazoline-2,4-dione.
What is the SMILES notation for 1-[2-(3-bromophenyl)-2-oxoethyl]-6,7-dimethoxy-3-(oxolan-2-ylmethyl)quinazoline-2,4-dione?
The canonical SMILES for 1-[2-(3-bromophenyl)-2-oxoethyl]-6,7-dimethoxy-3-(oxolan-2-ylmethyl)quinazoline-2,4-dione is COc1cc2c(=O)n(CC3CCCO3)c(=O)n(CC(=O)c3cccc(Br)c3)c2cc1OC.
What is the InChIKey of 1-[2-(3-bromophenyl)-2-oxoethyl]-6,7-dimethoxy-3-(oxolan-2-ylmethyl)quinazoline-2,4-dione?
The InChIKey is LHYLRUUMKCOSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O6/c1-30-20-10-17-18(11-21(20)31-2)25(13-19(27)14-5-3-6-15(24)9-14)23(29)26(22(17)28)12-16-7-4-8-32-16/h3,5-6,9-11,16H,4,7-8,12-13H2,1-2H3.
What are the key properties of 1-[2-(3-bromophenyl)-2-oxoethyl]-6,7-dimethoxy-3-(oxolan-2-ylmethyl)quinazoline-2,4-dione?
1-[2-(3-bromophenyl)-2-oxoethyl]-6,7-dimethoxy-3-(oxolan-2-ylmethyl)quinazoline-2,4-dione has a molecular weight of 503.35 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenyl)-2-oxoethyl]-6,7-dimethoxy-3-(oxolan-2-ylmethyl)quinazoline-2,4-dione is sourced from PubChem (CID 22429930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).