2-formyl-5-(2-methoxyphenyl)-4-propan-2-yl-1H-pyrrole-3-carboxylic acid

C16H17NO4 — CID 87678187

IUPAC2-formyl-5-(2-methoxyphenyl)-4-propan-2-yl-1H-pyrrole-3-carboxylic acid
SMILESCOc1ccccc1-c1[nH]c(C=O)c(C(=O)O)c1C(C)C
InChIInChI=1S/C16H17NO4/c1-9(2)13-14(16(19)20)11(8-18)17-15(13)10-6-4-5-7-12(10)21-3/h4-9,17H,1-3H3,(H,19,20)
InChIKeyBSOGYEIQRZJPSX-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.32
Rot. Bonds5

About 2-formyl-5-(2-methoxyphenyl)-4-propan-2-yl-1H-pyrrole-3-carboxylic acid

2-formyl-5-(2-methoxyphenyl)-4-propan-2-yl-1H-pyrrole-3-carboxylic acid (PubChem CID 87678187) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 2-formyl-5-(2-methoxyphenyl)-4-propan-2-yl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-formyl-5-(2-methoxyphenyl)-4-propan-2-yl-1H-pyrrole-3-carboxylic acid
PubChem CID87678187
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name2-formyl-5-(2-methoxyphenyl)-4-propan-2-yl-1H-pyrrole-3-carboxylic acid
SMILESCOc1ccccc1-c1[nH]c(C=O)c(C(=O)O)c1C(C)C
InChIInChI=1S/C16H17NO4/c1-9(2)13-14(16(19)20)11(8-18)17-15(13)10-6-4-5-7-12(10)21-3/h4-9,17H,1-3H3,(H,19,20)
InChIKeyBSOGYEIQRZJPSX-UHFFFAOYSA-N
XLogP3.32
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-formyl-5-(2-methoxyphenyl)-4-propan-2-yl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2-formyl-5-(2-methoxyphenyl)-4-propan-2-yl-1H-pyrrole-3-carboxylic acid (CID 87678187) is 2-formyl-5-(2-methoxyphenyl)-4-propan-2-yl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-formyl-5-(2-methoxyphenyl)-4-propan-2-yl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2-formyl-5-(2-methoxyphenyl)-4-propan-2-yl-1H-pyrrole-3-carboxylic acid is COc1ccccc1-c1[nH]c(C=O)c(C(=O)O)c1C(C)C.
What is the InChIKey of 2-formyl-5-(2-methoxyphenyl)-4-propan-2-yl-1H-pyrrole-3-carboxylic acid?
The InChIKey is BSOGYEIQRZJPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-9(2)13-14(16(19)20)11(8-18)17-15(13)10-6-4-5-7-12(10)21-3/h4-9,17H,1-3H3,(H,19,20).
What are the key properties of 2-formyl-5-(2-methoxyphenyl)-4-propan-2-yl-1H-pyrrole-3-carboxylic acid?
2-formyl-5-(2-methoxyphenyl)-4-propan-2-yl-1H-pyrrole-3-carboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-5-(2-methoxyphenyl)-4-propan-2-yl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 87678187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).