3-ethoxycarbonyl-4-(4-hydroxyphenyl)-2,5-dihydropyrrole-1-carboxylic acid

C14H15NO5 — CID 135307113

IUPAC3-ethoxycarbonyl-4-(4-hydroxyphenyl)-2,5-dihydropyrrole-1-carboxylic acid
SMILESCCOC(=O)C1=C(c2ccc(O)cc2)CN(C(=O)O)C1
InChIInChI=1S/C14H15NO5/c1-2-20-13(17)12-8-15(14(18)19)7-11(12)9-3-5-10(16)6-4-9/h3-6,16H,2,7-8H2,1H3,(H,18,19)
InChIKeyWWDBTZLGSXWFCK-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.70
Rot. Bonds3

About 3-ethoxycarbonyl-4-(4-hydroxyphenyl)-2,5-dihydropyrrole-1-carboxylic acid

3-ethoxycarbonyl-4-(4-hydroxyphenyl)-2,5-dihydropyrrole-1-carboxylic acid (PubChem CID 135307113) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-ethoxycarbonyl-4-(4-hydroxyphenyl)-2,5-dihydropyrrole-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-4-(4-hydroxyphenyl)-2,5-dihydropyrrole-1-carboxylic acid
PubChem CID135307113
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name3-ethoxycarbonyl-4-(4-hydroxyphenyl)-2,5-dihydropyrrole-1-carboxylic acid
SMILESCCOC(=O)C1=C(c2ccc(O)cc2)CN(C(=O)O)C1
InChIInChI=1S/C14H15NO5/c1-2-20-13(17)12-8-15(14(18)19)7-11(12)9-3-5-10(16)6-4-9/h3-6,16H,2,7-8H2,1H3,(H,18,19)
InChIKeyWWDBTZLGSXWFCK-UHFFFAOYSA-N
XLogP1.70
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-benzyl-4-(4-ethylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 118691472
ethyl 3-chloro-2-(4-hydroxyphenyl)cyclohexa-1,3-diene-1-carboxylate
CID 139886002
ethyl 2-phenylcyclohexene-1-carboxylate
CID 15667923
ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid)
CID 162068565
ethyl 1-benzyl-4-[4-(dimethylamino)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
CID 118691430
ethyl 5-(4-methylphenyl)-2,3,6,7-tetrahydrooxepine-4-carboxylate
CID 139466694
ethyl 2-(4-hydroxyphenyl)benzoate
CID 67639185
4-(4-methylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylic acid
CID 141365416
ethyl 4-(4-hydroxyphenyl)-1,3-thiazole-2-carboxylate
CID 175364490
ethyl 1-benzyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
CID 118691520
ethyl 2-(4-chlorophenyl)-4,4-dimethylcyclopentene-1-carboxylate
CID 67226513
5-ethoxycarbonyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 87606546

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-4-(4-hydroxyphenyl)-2,5-dihydropyrrole-1-carboxylic acid?
The IUPAC name of 3-ethoxycarbonyl-4-(4-hydroxyphenyl)-2,5-dihydropyrrole-1-carboxylic acid (CID 135307113) is 3-ethoxycarbonyl-4-(4-hydroxyphenyl)-2,5-dihydropyrrole-1-carboxylic acid.
What is the SMILES notation for 3-ethoxycarbonyl-4-(4-hydroxyphenyl)-2,5-dihydropyrrole-1-carboxylic acid?
The canonical SMILES for 3-ethoxycarbonyl-4-(4-hydroxyphenyl)-2,5-dihydropyrrole-1-carboxylic acid is CCOC(=O)C1=C(c2ccc(O)cc2)CN(C(=O)O)C1.
What is the InChIKey of 3-ethoxycarbonyl-4-(4-hydroxyphenyl)-2,5-dihydropyrrole-1-carboxylic acid?
The InChIKey is WWDBTZLGSXWFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-2-20-13(17)12-8-15(14(18)19)7-11(12)9-3-5-10(16)6-4-9/h3-6,16H,2,7-8H2,1H3,(H,18,19).
What are the key properties of 3-ethoxycarbonyl-4-(4-hydroxyphenyl)-2,5-dihydropyrrole-1-carboxylic acid?
3-ethoxycarbonyl-4-(4-hydroxyphenyl)-2,5-dihydropyrrole-1-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-4-(4-hydroxyphenyl)-2,5-dihydropyrrole-1-carboxylic acid is sourced from PubChem (CID 135307113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).