3-ethyl-5-formyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid

C16H15NO5 — CID 87678774

IUPAC3-ethyl-5-formyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid
SMILESCCc1c(C(=O)O)[nH]c(C=O)c1C(=O)OCc1ccccc1
InChIInChI=1S/C16H15NO5/c1-2-11-13(12(8-18)17-14(11)15(19)20)16(21)22-9-10-6-4-3-5-7-10/h3-8,17H,2,9H2,1H3,(H,19,20)
InChIKeyPDBHBOITWPUGFT-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.44
Rot. Bonds6

About 3-ethyl-5-formyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid

3-ethyl-5-formyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid (PubChem CID 87678774) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is 3-ethyl-5-formyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-5-formyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid
PubChem CID87678774
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name3-ethyl-5-formyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid
SMILESCCc1c(C(=O)O)[nH]c(C=O)c1C(=O)OCc1ccccc1
InChIInChI=1S/C16H15NO5/c1-2-11-13(12(8-18)17-14(11)15(19)20)16(21)22-9-10-6-4-3-5-7-10/h3-8,17H,2,9H2,1H3,(H,19,20)
InChIKeyPDBHBOITWPUGFT-UHFFFAOYSA-N
XLogP2.44
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-5-methyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid
CID 141106715
3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylic acid
CID 91126021
benzyl 5-(1-benzofuran-2-yl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate
CID 11383195
2-O-benzyl 4-O-tert-butyl 5-formyl-3-(trifluoromethyl)-1H-pyrrole-2,4-dicarboxylate
CID 143506999
benzyl 4-ethyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylate
CID 21051105
4-ethyl-2-formyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid
CID 86609514
benzyl 4-ethyl-5-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 177499435
3-ethoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylate
CID 25181284
benzyl 4-tert-butyl-5-[[5-[(3-tert-butyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 11115137
benzyl 5-[1-(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)ethenyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 11134630
4-(3-methoxy-3-oxopropyl)-2-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-3-carboxylic acid
CID 10521433
2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686765

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-formyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-ethyl-5-formyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid (CID 87678774) is 3-ethyl-5-formyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-ethyl-5-formyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-ethyl-5-formyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid is CCc1c(C(=O)O)[nH]c(C=O)c1C(=O)OCc1ccccc1.
What is the InChIKey of 3-ethyl-5-formyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is PDBHBOITWPUGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c1-2-11-13(12(8-18)17-14(11)15(19)20)16(21)22-9-10-6-4-3-5-7-10/h3-8,17H,2,9H2,1H3,(H,19,20).
What are the key properties of 3-ethyl-5-formyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid?
3-ethyl-5-formyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 301.30 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-formyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 87678774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).