ethyl 4-(3-acetyl-4-hydroxy-5-oxo-2-pyridin-2-yl-2H-pyrrol-1-yl)benzoate

C20H18N2O5 — CID 649010

IUPACethyl 4-(3-acetyl-4-hydroxy-5-oxo-2-pyridin-2-yl-2H-pyrrol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)C2c2ccccn2)cc1
InChIInChI=1S/C20H18N2O5/c1-3-27-20(26)13-7-9-14(10-8-13)22-17(15-6-4-5-11-21-15)16(12(2)23)18(24)19(22)25/h4-11,17,24H,3H2,1-2H3
InChIKeyLUWCOMWXHQHAPJ-UHFFFAOYSA-N
MW366.37 g/mol
LogP2.75
Rot. Bonds5

About ethyl 4-(3-acetyl-4-hydroxy-5-oxo-2-pyridin-2-yl-2H-pyrrol-1-yl)benzoate

ethyl 4-(3-acetyl-4-hydroxy-5-oxo-2-pyridin-2-yl-2H-pyrrol-1-yl)benzoate (PubChem CID 649010) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is ethyl 4-(3-acetyl-4-hydroxy-5-oxo-2-pyridin-2-yl-2H-pyrrol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3-acetyl-4-hydroxy-5-oxo-2-pyridin-2-yl-2H-pyrrol-1-yl)benzoate
PubChem CID649010
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Nameethyl 4-(3-acetyl-4-hydroxy-5-oxo-2-pyridin-2-yl-2H-pyrrol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)C2c2ccccn2)cc1
InChIInChI=1S/C20H18N2O5/c1-3-27-20(26)13-7-9-14(10-8-13)22-17(15-6-4-5-11-21-15)16(12(2)23)18(24)19(22)25/h4-11,17,24H,3H2,1-2H3
InChIKeyLUWCOMWXHQHAPJ-UHFFFAOYSA-N
XLogP2.75
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 279858
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CID 6466060
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CID 12088573
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CID 15944793
CID 15944793
CID 25053780
CID 25053780
CID 719338
CID 719338
CID 3698876
CID 3698876
CID 7433921
CID 7433921
CID 24746932
CID 24746932
CID 213269
CID 213269
CID 719345
CID 719345
CID 1880193
CID 1880193

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-acetyl-4-hydroxy-5-oxo-2-pyridin-2-yl-2H-pyrrol-1-yl)benzoate?
The IUPAC name of ethyl 4-(3-acetyl-4-hydroxy-5-oxo-2-pyridin-2-yl-2H-pyrrol-1-yl)benzoate (CID 649010) is ethyl 4-(3-acetyl-4-hydroxy-5-oxo-2-pyridin-2-yl-2H-pyrrol-1-yl)benzoate.
What is the SMILES notation for ethyl 4-(3-acetyl-4-hydroxy-5-oxo-2-pyridin-2-yl-2H-pyrrol-1-yl)benzoate?
The canonical SMILES for ethyl 4-(3-acetyl-4-hydroxy-5-oxo-2-pyridin-2-yl-2H-pyrrol-1-yl)benzoate is CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)C2c2ccccn2)cc1.
What is the InChIKey of ethyl 4-(3-acetyl-4-hydroxy-5-oxo-2-pyridin-2-yl-2H-pyrrol-1-yl)benzoate?
The InChIKey is LUWCOMWXHQHAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-3-27-20(26)13-7-9-14(10-8-13)22-17(15-6-4-5-11-21-15)16(12(2)23)18(24)19(22)25/h4-11,17,24H,3H2,1-2H3.
What are the key properties of ethyl 4-(3-acetyl-4-hydroxy-5-oxo-2-pyridin-2-yl-2H-pyrrol-1-yl)benzoate?
ethyl 4-(3-acetyl-4-hydroxy-5-oxo-2-pyridin-2-yl-2H-pyrrol-1-yl)benzoate has a molecular weight of 366.37 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-acetyl-4-hydroxy-5-oxo-2-pyridin-2-yl-2H-pyrrol-1-yl)benzoate is sourced from PubChem (CID 649010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).