5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

C17H17FN2O3 — CID 155719114

IUPAC5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
SMILESC/C(=C\c1[nH]c(C)c(C(=O)O)c1C)c1cc(F)ccc1NC=O
InChIInChI=1S/C17H17FN2O3/c1-9(13-7-12(18)4-5-14(13)19-8-21)6-15-10(2)16(17(22)23)11(3)20-15/h4-8,20H,1-3H3,(H,19,21)(H,22,23)/b9-6+
InChIKeyVULDNUHFCIQHMG-RMKNXTFCSA-N
MW316.33 g/mol
LogP3.60
Rot. Bonds5

About 5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (PubChem CID 155719114) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is 5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
PubChem CID155719114
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Name5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
SMILESC/C(=C\c1[nH]c(C)c(C(=O)O)c1C)c1cc(F)ccc1NC=O
InChIInChI=1S/C17H17FN2O3/c1-9(13-7-12(18)4-5-14(13)19-8-21)6-15-10(2)16(17(22)23)11(3)20-15/h4-8,20H,1-3H3,(H,19,21)(H,22,23)/b9-6+
InChIKeyVULDNUHFCIQHMG-RMKNXTFCSA-N
XLogP3.60
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (CID 155719114) is 5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid is C/C(=C\c1[nH]c(C)c(C(=O)O)c1C)c1cc(F)ccc1NC=O.
What is the InChIKey of 5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is VULDNUHFCIQHMG-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H17FN2O3/c1-9(13-7-12(18)4-5-14(13)19-8-21)6-15-10(2)16(17(22)23)11(3)20-15/h4-8,20H,1-3H3,(H,19,21)(H,22,23)/b9-6+.
What are the key properties of 5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 316.33 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 155719114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).