ethyl 4-(4-hydroxyphenyl)-1H-pyrrole-2-carboxylate;ethyl 4-(4-phenylmethoxyphenyl)-1H-pyrrole-2-carboxylate

C33H32N2O6 — CID 159312898

IUPACethyl 4-(4-hydroxyphenyl)-1H-pyrrole-2-carboxylate;ethyl 4-(4-phenylmethoxyphenyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(O)cc2)c[nH]1.CCOC(=O)c1cc(-c2ccc(OCc3ccccc3)cc2)c[nH]1
InChIInChI=1S/C20H19NO3.C13H13NO3/c1-2-23-20(22)19-12-17(13-21-19)16-8-10-18(11-9-16)24-14-15-6-4-3-5-7-15;1-2-17-13(16)12-7-10(8-14-12)9-3-5-11(15)6-4-9/h3-13,21H,2,14H2,1H3;3-8,14-15H,2H2,1H3
InChIKeyLCTUIGAZMSLESW-UHFFFAOYSA-N
MW552.63 g/mol
LogP7.00
Rot. Bonds9

About ethyl 4-(4-hydroxyphenyl)-1H-pyrrole-2-carboxylate;ethyl 4-(4-phenylmethoxyphenyl)-1H-pyrrole-2-carboxylate

ethyl 4-(4-hydroxyphenyl)-1H-pyrrole-2-carboxylate;ethyl 4-(4-phenylmethoxyphenyl)-1H-pyrrole-2-carboxylate (PubChem CID 159312898) has the molecular formula C33H32N2O6 and a molecular weight of 552.63 g/mol. Its IUPAC name is ethyl 4-(4-hydroxyphenyl)-1H-pyrrole-2-carboxylate;ethyl 4-(4-phenylmethoxyphenyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-hydroxyphenyl)-1H-pyrrole-2-carboxylate;ethyl 4-(4-phenylmethoxyphenyl)-1H-pyrrole-2-carboxylate
PubChem CID159312898
Molecular FormulaC33H32N2O6
Molecular Weight552.63 g/mol
Exact Mass552.23
IUPAC Nameethyl 4-(4-hydroxyphenyl)-1H-pyrrole-2-carboxylate;ethyl 4-(4-phenylmethoxyphenyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(O)cc2)c[nH]1.CCOC(=O)c1cc(-c2ccc(OCc3ccccc3)cc2)c[nH]1
InChIInChI=1S/C20H19NO3.C13H13NO3/c1-2-23-20(22)19-12-17(13-21-19)16-8-10-18(11-9-16)24-14-15-6-4-3-5-7-15;1-2-17-13(16)12-7-10(8-14-12)9-3-5-11(15)6-4-9/h3-13,21H,2,14H2,1H3;3-8,14-15H,2H2,1H3
InChIKeyLCTUIGAZMSLESW-UHFFFAOYSA-N
XLogP7.00
TPSA113.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.63
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-5-(4-phenylmethoxyphenyl)-1H-pyridin-2-one
CID 169490402
ethyl 5-(4-phenylmethoxyphenyl)-4H-thieno[3,2-b]pyrrole-2-carboxylate
CID 23136614
ethyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 58095622
ethyl 5-hydroxy-2-(4-phenylmethoxyphenyl)-1-benzofuran-3-carboxylate
CID 68682648
diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
ethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl (2R)-2-ethoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 159032947
ethyl 5-phenylmethoxypyridine-2-carboxylate
CID 66626531
1,3-diphenylbenzene;4-phenylmethoxyphenol
CID 70041760
ethyl 4-methyl-6-phenylmethoxy-1H-indole-2-carboxylate
CID 22720009
4-[(4-hydroxyphenoxy)methyl]-1H-pyrrole-2-carboxylic acid
CID 105492230
ethyl acetate;4-methoxyphenol;1-methoxy-4-phenylmethoxybenzene;molecular iodine;4-phenylmethoxyphenol;hydroiodide
CID 158855139
ethyl (2R)-2-amino-3-[3-(4-phenylmethoxyphenyl)phenyl]propanoate
CID 154815424

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-hydroxyphenyl)-1H-pyrrole-2-carboxylate;ethyl 4-(4-phenylmethoxyphenyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(4-hydroxyphenyl)-1H-pyrrole-2-carboxylate;ethyl 4-(4-phenylmethoxyphenyl)-1H-pyrrole-2-carboxylate (CID 159312898) is ethyl 4-(4-hydroxyphenyl)-1H-pyrrole-2-carboxylate;ethyl 4-(4-phenylmethoxyphenyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-hydroxyphenyl)-1H-pyrrole-2-carboxylate;ethyl 4-(4-phenylmethoxyphenyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(4-hydroxyphenyl)-1H-pyrrole-2-carboxylate;ethyl 4-(4-phenylmethoxyphenyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1cc(-c2ccc(O)cc2)c[nH]1.CCOC(=O)c1cc(-c2ccc(OCc3ccccc3)cc2)c[nH]1.
What is the InChIKey of ethyl 4-(4-hydroxyphenyl)-1H-pyrrole-2-carboxylate;ethyl 4-(4-phenylmethoxyphenyl)-1H-pyrrole-2-carboxylate?
The InChIKey is LCTUIGAZMSLESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3.C13H13NO3/c1-2-23-20(22)19-12-17(13-21-19)16-8-10-18(11-9-16)24-14-15-6-4-3-5-7-15;1-2-17-13(16)12-7-10(8-14-12)9-3-5-11(15)6-4-9/h3-13,21H,2,14H2,1H3;3-8,14-15H,2H2,1H3.
What are the key properties of ethyl 4-(4-hydroxyphenyl)-1H-pyrrole-2-carboxylate;ethyl 4-(4-phenylmethoxyphenyl)-1H-pyrrole-2-carboxylate?
ethyl 4-(4-hydroxyphenyl)-1H-pyrrole-2-carboxylate;ethyl 4-(4-phenylmethoxyphenyl)-1H-pyrrole-2-carboxylate has a molecular weight of 552.63 g/mol, XLogP of 7.00, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-hydroxyphenyl)-1H-pyrrole-2-carboxylate;ethyl 4-(4-phenylmethoxyphenyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 159312898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).