2-methoxy-3-[5-[(2,2,8-trimethyl-4-oxo-3H-chromen-7-yl)oxymethyl]pyrazin-2-yl]benzoic acid

C25H24N2O6 — CID 168958562

IUPAC2-methoxy-3-[5-[(2,2,8-trimethyl-4-oxo-3H-chromen-7-yl)oxymethyl]pyrazin-2-yl]benzoic acid
SMILESCOc1c(C(=O)O)cccc1-c1cnc(COc2ccc3c(c2C)OC(C)(C)CC3=O)cn1
InChIInChI=1S/C25H24N2O6/c1-14-21(9-8-17-20(28)10-25(2,3)33-22(14)17)32-13-15-11-27-19(12-26-15)16-6-5-7-18(24(29)30)23(16)31-4/h5-9,11-12H,10,13H2,1-4H3,(H,29,30)
InChIKeyDMKHFELFVZHVNE-UHFFFAOYSA-N
MW448.48 g/mol
LogP4.48
Rot. Bonds6

About 2-methoxy-3-[5-[(2,2,8-trimethyl-4-oxo-3H-chromen-7-yl)oxymethyl]pyrazin-2-yl]benzoic acid

2-methoxy-3-[5-[(2,2,8-trimethyl-4-oxo-3H-chromen-7-yl)oxymethyl]pyrazin-2-yl]benzoic acid (PubChem CID 168958562) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is 2-methoxy-3-[5-[(2,2,8-trimethyl-4-oxo-3H-chromen-7-yl)oxymethyl]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-3-[5-[(2,2,8-trimethyl-4-oxo-3H-chromen-7-yl)oxymethyl]pyrazin-2-yl]benzoic acid
PubChem CID168958562
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Name2-methoxy-3-[5-[(2,2,8-trimethyl-4-oxo-3H-chromen-7-yl)oxymethyl]pyrazin-2-yl]benzoic acid
SMILESCOc1c(C(=O)O)cccc1-c1cnc(COc2ccc3c(c2C)OC(C)(C)CC3=O)cn1
InChIInChI=1S/C25H24N2O6/c1-14-21(9-8-17-20(28)10-25(2,3)33-22(14)17)32-13-15-11-27-19(12-26-15)16-6-5-7-18(24(29)30)23(16)31-4/h5-9,11-12H,10,13H2,1-4H3,(H,29,30)
InChIKeyDMKHFELFVZHVNE-UHFFFAOYSA-N
XLogP4.48
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[5-[(2,2,8-trimethyl-4-oxo-3H-chromen-7-yl)oxymethyl]pyrazin-2-yl]benzoic acid?
The IUPAC name of 2-methoxy-3-[5-[(2,2,8-trimethyl-4-oxo-3H-chromen-7-yl)oxymethyl]pyrazin-2-yl]benzoic acid (CID 168958562) is 2-methoxy-3-[5-[(2,2,8-trimethyl-4-oxo-3H-chromen-7-yl)oxymethyl]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 2-methoxy-3-[5-[(2,2,8-trimethyl-4-oxo-3H-chromen-7-yl)oxymethyl]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 2-methoxy-3-[5-[(2,2,8-trimethyl-4-oxo-3H-chromen-7-yl)oxymethyl]pyrazin-2-yl]benzoic acid is COc1c(C(=O)O)cccc1-c1cnc(COc2ccc3c(c2C)OC(C)(C)CC3=O)cn1.
What is the InChIKey of 2-methoxy-3-[5-[(2,2,8-trimethyl-4-oxo-3H-chromen-7-yl)oxymethyl]pyrazin-2-yl]benzoic acid?
The InChIKey is DMKHFELFVZHVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-14-21(9-8-17-20(28)10-25(2,3)33-22(14)17)32-13-15-11-27-19(12-26-15)16-6-5-7-18(24(29)30)23(16)31-4/h5-9,11-12H,10,13H2,1-4H3,(H,29,30).
What are the key properties of 2-methoxy-3-[5-[(2,2,8-trimethyl-4-oxo-3H-chromen-7-yl)oxymethyl]pyrazin-2-yl]benzoic acid?
2-methoxy-3-[5-[(2,2,8-trimethyl-4-oxo-3H-chromen-7-yl)oxymethyl]pyrazin-2-yl]benzoic acid has a molecular weight of 448.48 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[5-[(2,2,8-trimethyl-4-oxo-3H-chromen-7-yl)oxymethyl]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 168958562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).