diethyl 3-hydroxy-1-phenylpyrrole-2,4-dicarboxylate

C16H17NO5 — CID 71370863

IUPACdiethyl 3-hydroxy-1-phenylpyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1cn(-c2ccccc2)c(C(=O)OCC)c1O
InChIInChI=1S/C16H17NO5/c1-3-21-15(19)12-10-17(11-8-6-5-7-9-11)13(14(12)18)16(20)22-4-2/h5-10,18H,3-4H2,1-2H3
InChIKeyWOTPRAGEWZGFGF-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.54
Rot. Bonds5

About diethyl 3-hydroxy-1-phenylpyrrole-2,4-dicarboxylate

diethyl 3-hydroxy-1-phenylpyrrole-2,4-dicarboxylate (PubChem CID 71370863) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is diethyl 3-hydroxy-1-phenylpyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-hydroxy-1-phenylpyrrole-2,4-dicarboxylate
PubChem CID71370863
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Namediethyl 3-hydroxy-1-phenylpyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1cn(-c2ccccc2)c(C(=O)OCC)c1O
InChIInChI=1S/C16H17NO5/c1-3-21-15(19)12-10-17(11-8-6-5-7-9-11)13(14(12)18)16(20)22-4-2/h5-10,18H,3-4H2,1-2H3
InChIKeyWOTPRAGEWZGFGF-UHFFFAOYSA-N
XLogP2.54
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate
CID 2801528
ethyl 5-methyl-1-phenylpyrrole-3-carboxylate
CID 86012716
ethyl 1-phenyl-2-(trifluoromethyl)imidazole-4-carboxylate
CID 170628931
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
ethyl 5-acetamido-3-phenylimidazole-4-carboxylate
CID 12955184
ethyl 3-bromo-1-phenylpyrazole-4-carboxylate
CID 121014552
ethyl 5-acetyl-2-imino-4-methyl-1-phenylpyridine-3-carboxylate
CID 68661920
triethyl 1-(3,4-difluorophenyl)-4-oxopyridine-2,3,5-tricarboxylate
CID 175188234
CID 158970570
CID 158970570
triethyl 1-(2-methylphenyl)-4-oxopyridine-2,3,5-tricarboxylate
CID 162715184
ethyl 3-phenyl-1,2-dihydrotriazole-4-carboxylate
CID 142316996
ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120

Frequently Asked Questions

What is the IUPAC name of diethyl 3-hydroxy-1-phenylpyrrole-2,4-dicarboxylate?
The IUPAC name of diethyl 3-hydroxy-1-phenylpyrrole-2,4-dicarboxylate (CID 71370863) is diethyl 3-hydroxy-1-phenylpyrrole-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-hydroxy-1-phenylpyrrole-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-hydroxy-1-phenylpyrrole-2,4-dicarboxylate is CCOC(=O)c1cn(-c2ccccc2)c(C(=O)OCC)c1O.
What is the InChIKey of diethyl 3-hydroxy-1-phenylpyrrole-2,4-dicarboxylate?
The InChIKey is WOTPRAGEWZGFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-3-21-15(19)12-10-17(11-8-6-5-7-9-11)13(14(12)18)16(20)22-4-2/h5-10,18H,3-4H2,1-2H3.
What are the key properties of diethyl 3-hydroxy-1-phenylpyrrole-2,4-dicarboxylate?
diethyl 3-hydroxy-1-phenylpyrrole-2,4-dicarboxylate has a molecular weight of 303.31 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-hydroxy-1-phenylpyrrole-2,4-dicarboxylate is sourced from PubChem (CID 71370863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).