4-[4-ethoxy-3-(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)anilino]-4-oxobutanoic acid

C22H19N3O6 — CID 139668787

IUPAC4-[4-ethoxy-3-(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)anilino]-4-oxobutanoic acid
SMILESCCOc1ccc(NC(=O)CCC(=O)O)cc1-c1nc2c(oc3ccccc32)c(=O)[nH]1
InChIInChI=1S/C22H19N3O6/c1-2-30-15-8-7-12(23-17(26)9-10-18(27)28)11-14(15)21-24-19-13-5-3-4-6-16(13)31-20(19)22(29)25-21/h3-8,11H,2,9-10H2,1H3,(H,23,26)(H,27,28)(H,24,25,29)
InChIKeySLCSUZDLSKSVDN-UHFFFAOYSA-N
MW421.41 g/mol
LogP3.54
Rot. Bonds7

About 4-[4-ethoxy-3-(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)anilino]-4-oxobutanoic acid

4-[4-ethoxy-3-(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)anilino]-4-oxobutanoic acid (PubChem CID 139668787) has the molecular formula C22H19N3O6 and a molecular weight of 421.41 g/mol. Its IUPAC name is 4-[4-ethoxy-3-(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-ethoxy-3-(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)anilino]-4-oxobutanoic acid
PubChem CID139668787
Molecular FormulaC22H19N3O6
Molecular Weight421.41 g/mol
Exact Mass421.13
IUPAC Name4-[4-ethoxy-3-(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)anilino]-4-oxobutanoic acid
SMILESCCOc1ccc(NC(=O)CCC(=O)O)cc1-c1nc2c(oc3ccccc32)c(=O)[nH]1
InChIInChI=1S/C22H19N3O6/c1-2-30-15-8-7-12(23-17(26)9-10-18(27)28)11-14(15)21-24-19-13-5-3-4-6-16(13)31-20(19)22(29)25-21/h3-8,11H,2,9-10H2,1H3,(H,23,26)(H,27,28)(H,24,25,29)
InChIKeySLCSUZDLSKSVDN-UHFFFAOYSA-N
XLogP3.54
TPSA134.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-hydroxypiperidin-1-yl)-N-[3-(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]acetamide
CID 139668793
phenyl N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-ethoxyphenyl]carbamate
CID 139700751
N-(4-ethoxyphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2021080
2-(2-ethoxy-5-fluorophenyl)-3H-quinazolin-4-one
CID 168551059
2-[5-bromo-2-ethoxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]-N-phenylacetamide
CID 168552534
2-(3-methylphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 137178547
5-(3,4-diethoxyanilino)-5-oxopentanoic acid
CID 43396454
N-(4-ethoxyphenyl)-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 18579138
4-[[6-(2-ethoxyphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid
CID 39194137
8-bromo-2-(2-hydroxyphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135867999
N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135869204
1-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-3-methylthiourea
CID 143842587

Frequently Asked Questions

What is the IUPAC name of 4-[4-ethoxy-3-(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-ethoxy-3-(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)anilino]-4-oxobutanoic acid (CID 139668787) is 4-[4-ethoxy-3-(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-ethoxy-3-(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-ethoxy-3-(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)anilino]-4-oxobutanoic acid is CCOc1ccc(NC(=O)CCC(=O)O)cc1-c1nc2c(oc3ccccc32)c(=O)[nH]1.
What is the InChIKey of 4-[4-ethoxy-3-(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)anilino]-4-oxobutanoic acid?
The InChIKey is SLCSUZDLSKSVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O6/c1-2-30-15-8-7-12(23-17(26)9-10-18(27)28)11-14(15)21-24-19-13-5-3-4-6-16(13)31-20(19)22(29)25-21/h3-8,11H,2,9-10H2,1H3,(H,23,26)(H,27,28)(H,24,25,29).
What are the key properties of 4-[4-ethoxy-3-(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)anilino]-4-oxobutanoic acid?
4-[4-ethoxy-3-(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)anilino]-4-oxobutanoic acid has a molecular weight of 421.41 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethoxy-3-(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 139668787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).