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

C21H19NO5 — CID 3119320

IUPACethyl 4-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)C2c2ccccc2)cc1
InChIInChI=1S/C21H19NO5/c1-3-27-21(26)15-9-11-16(12-10-15)22-18(14-7-5-4-6-8-14)17(13(2)23)19(24)20(22)25/h4-12,18,24H,3H2,1-2H3
InChIKeyCVQPUZPHCUWVPS-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.35
Rot. Bonds5

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

ethyl 4-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl)benzoate (PubChem CID 3119320) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is ethyl 4-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl)benzoate
PubChem CID3119320
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Nameethyl 4-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)C2c2ccccc2)cc1
InChIInChI=1S/C21H19NO5/c1-3-27-21(26)15-9-11-16(12-10-15)22-18(14-7-5-4-6-8-14)17(13(2)23)19(24)20(22)25/h4-12,18,24H,3H2,1-2H3
InChIKeyCVQPUZPHCUWVPS-UHFFFAOYSA-N
XLogP3.35
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Roxadimate
CID 42865
Propyl 4-(1-hexyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxamido)benzoate
CID 54683103
Ethyl 4-maleimidobenzoate
CID 286520
Octyl p-dimethylaminobenzoate
CID 42851
Ethyl 4-(diethylamino)benzoate
CID 82517
Benzoic acid, 4-(dimethylamino)-, 1,1'-((methylimino)di-2,1-ethanediyl) ester
CID 59593952
2-Hydroxyethyl 4-[bis[2-(2-hydroxyethoxy)ethyl]amino]benzoate
CID 86278257
N-Acetylprocaine
CID 151400
ethyl 4-[3-(morpholin-4-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl]benzoate
CID 714003
2-[Methyl(phenyl)amino]-2-oxoethyl 2-methylbenzoate
CID 2336314
(2-Oxo-2-pyrrolidin-1-ylethyl) 4-(dimethylamino)benzoate
CID 2370481
[2-(Cycloheptylamino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2370496

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl)benzoate?
The IUPAC name of ethyl 4-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl)benzoate (CID 3119320) is ethyl 4-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl)benzoate.
What is the SMILES notation for ethyl 4-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl)benzoate?
The canonical SMILES for ethyl 4-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl)benzoate is CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)C2c2ccccc2)cc1.
What is the InChIKey of ethyl 4-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl)benzoate?
The InChIKey is CVQPUZPHCUWVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c1-3-27-21(26)15-9-11-16(12-10-15)22-18(14-7-5-4-6-8-14)17(13(2)23)19(24)20(22)25/h4-12,18,24H,3H2,1-2H3.
What are the key properties of ethyl 4-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl)benzoate?
ethyl 4-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl)benzoate has a molecular weight of 365.39 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl)benzoate is sourced from PubChem (CID 3119320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).