ethyl 3-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]-1-benzofuran-2-carboxylate

C22H16N2O5 — CID 31806044

IUPACethyl 3-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1Cn1cnc2c(oc3ccccc32)c1=O
InChIInChI=1S/C22H16N2O5/c1-2-27-22(26)19-15(13-7-3-5-9-16(13)28-19)11-24-12-23-18-14-8-4-6-10-17(14)29-20(18)21(24)25/h3-10,12H,2,11H2,1H3
InChIKeyTZJBUEQUDQKJAA-UHFFFAOYSA-N
MW388.38 g/mol
LogP4.11
Rot. Bonds4

About ethyl 3-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]-1-benzofuran-2-carboxylate

ethyl 3-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]-1-benzofuran-2-carboxylate (PubChem CID 31806044) has the molecular formula C22H16N2O5 and a molecular weight of 388.38 g/mol. Its IUPAC name is ethyl 3-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]-1-benzofuran-2-carboxylate
PubChem CID31806044
Molecular FormulaC22H16N2O5
Molecular Weight388.38 g/mol
Exact Mass388.11
IUPAC Nameethyl 3-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1Cn1cnc2c(oc3ccccc32)c1=O
InChIInChI=1S/C22H16N2O5/c1-2-27-22(26)19-15(13-7-3-5-9-16(13)28-19)11-24-12-23-18-14-8-4-6-10-17(14)29-20(18)21(24)25/h3-10,12H,2,11H2,1H3
InChIKeyTZJBUEQUDQKJAA-UHFFFAOYSA-N
XLogP4.11
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]-1-benzofuran-3-carboxylate
CID 49151850
ethyl 3-[(7-nitro-4-oxoquinazolin-3-yl)methyl]-1-benzofuran-2-carboxylate
CID 78788520
methyl 5-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylate
CID 71920876
ethyl 4-(furan-2-yl)-2-oxo-6-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46608802
ethyl 3-ethyl-4-oxochromene-2-carboxylate
CID 142682858
ethyl 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate
CID 8542010
3-[2-hydroxy-2-(4-methylphenyl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 111476407
(4-propoxyphenyl) 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 55382859
ethyl 4-methyl-2-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]-pentylamino]-1,3-thiazole-5-carboxylate
CID 55478179
N-(2-amino-2-ethylbutyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 119642367
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 46821949
N-[2-(ethylamino)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 119507744

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]-1-benzofuran-2-carboxylate (CID 31806044) is ethyl 3-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1Cn1cnc2c(oc3ccccc32)c1=O.
What is the InChIKey of ethyl 3-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]-1-benzofuran-2-carboxylate?
The InChIKey is TZJBUEQUDQKJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O5/c1-2-27-22(26)19-15(13-7-3-5-9-16(13)28-19)11-24-12-23-18-14-8-4-6-10-17(14)29-20(18)21(24)25/h3-10,12H,2,11H2,1H3.
What are the key properties of ethyl 3-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]-1-benzofuran-2-carboxylate?
ethyl 3-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]-1-benzofuran-2-carboxylate has a molecular weight of 388.38 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 31806044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).