(4-propoxyphenyl) 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate

C21H18N2O5 — CID 55382859

IUPAC(4-propoxyphenyl) 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
SMILESCCCOc1ccc(OC(=O)Cn2cnc3c(oc4ccccc43)c2=O)cc1
InChIInChI=1S/C21H18N2O5/c1-2-11-26-14-7-9-15(10-8-14)27-18(24)12-23-13-22-19-16-5-3-4-6-17(16)28-20(19)21(23)25/h3-10,13H,2,11-12H2,1H3
InChIKeyNDUMGFHFSQNASX-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.54
Rot. Bonds6

About (4-propoxyphenyl) 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate

(4-propoxyphenyl) 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate (PubChem CID 55382859) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is (4-propoxyphenyl) 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate.

Molecular Properties

Compound Name(4-propoxyphenyl) 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
PubChem CID55382859
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name(4-propoxyphenyl) 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
SMILESCCCOc1ccc(OC(=O)Cn2cnc3c(oc4ccccc43)c2=O)cc1
InChIInChI=1S/C21H18N2O5/c1-2-11-26-14-7-9-15(10-8-14)27-18(24)12-23-13-22-19-16-5-3-4-6-17(16)28-20(19)21(23)25/h3-10,13H,2,11-12H2,1H3
InChIKeyNDUMGFHFSQNASX-UHFFFAOYSA-N
XLogP3.54
TPSA83.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 27547374
(2-ethyl-1,3-thiazol-4-yl)methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 24648893
N-[2-(ethylamino)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 119507744
2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)-N-(propan-2-ylcarbamoyl)acetamide
CID 4808372
N-[2-(4-methoxyphenyl)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 26644201
3-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 31077147
3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 51331014
3-[2-(4-fluorophenyl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 95332682
N-(2-amino-2-ethylbutyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 119642367
methyl 6-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]hexanoate
CID 32987169
(1-phenylpyrazol-4-yl)methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 24578066
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 46821953

Frequently Asked Questions

What is the IUPAC name of (4-propoxyphenyl) 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate?
The IUPAC name of (4-propoxyphenyl) 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate (CID 55382859) is (4-propoxyphenyl) 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate.
What is the SMILES notation for (4-propoxyphenyl) 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate?
The canonical SMILES for (4-propoxyphenyl) 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate is CCCOc1ccc(OC(=O)Cn2cnc3c(oc4ccccc43)c2=O)cc1.
What is the InChIKey of (4-propoxyphenyl) 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate?
The InChIKey is NDUMGFHFSQNASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-2-11-26-14-7-9-15(10-8-14)27-18(24)12-23-13-22-19-16-5-3-4-6-17(16)28-20(19)21(23)25/h3-10,13H,2,11-12H2,1H3.
What are the key properties of (4-propoxyphenyl) 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate?
(4-propoxyphenyl) 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate has a molecular weight of 378.38 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propoxyphenyl) 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate is sourced from PubChem (CID 55382859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).