4-acetyl-1-(2-phenoxyethyl)pyrrole-2-carboxylic acid

C15H15NO4 — CID 114604651

IUPAC4-acetyl-1-(2-phenoxyethyl)pyrrole-2-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)n(CCOc2ccccc2)c1
InChIInChI=1S/C15H15NO4/c1-11(17)12-9-14(15(18)19)16(10-12)7-8-20-13-5-3-2-4-6-13/h2-6,9-10H,7-8H2,1H3,(H,18,19)
InChIKeyORDRYHFJNCMLOU-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.47
Rot. Bonds6

About 4-acetyl-1-(2-phenoxyethyl)pyrrole-2-carboxylic acid

4-acetyl-1-(2-phenoxyethyl)pyrrole-2-carboxylic acid (PubChem CID 114604651) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 4-acetyl-1-(2-phenoxyethyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-1-(2-phenoxyethyl)pyrrole-2-carboxylic acid
PubChem CID114604651
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name4-acetyl-1-(2-phenoxyethyl)pyrrole-2-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)n(CCOc2ccccc2)c1
InChIInChI=1S/C15H15NO4/c1-11(17)12-9-14(15(18)19)16(10-12)7-8-20-13-5-3-2-4-6-13/h2-6,9-10H,7-8H2,1H3,(H,18,19)
InChIKeyORDRYHFJNCMLOU-UHFFFAOYSA-N
XLogP2.47
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2-phenoxyethyl)pyrrol-2-yl]ethanone
CID 79107007
4-acetyl-1-[(3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid
CID 114604202
1-[2-(4-acetylphenoxy)ethyl]pyridin-2-one
CID 78986348
4-acetyl-1-(2-methoxypropyl)pyrrole-2-carboxylic acid
CID 102700128
4-acetyl-1-methylpyrrole-2-carboxylic acid
CID 2764240
1-(3-phenoxypropyl)pyrrole-2-carboxylic acid
CID 62381154
4-acetyl-1-[(2-methoxy-4-pyridinyl)methyl]pyrrole-2-carboxylic acid
CID 114605251
1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]ethanone
CID 39201900
4-acetyl-1-(1-phenylpropan-2-yl)pyrrole-2-carboxylic acid
CID 114605284
4-acetyl-1-(2-methyl-2-thiophen-2-ylpropyl)pyrrole-2-carboxylic acid
CID 114606114
3-(2-indol-1-ylethoxy)benzoic acid
CID 43532512
1-(4-acetyl-1-but-3-enylpyrrol-2-yl)ethanone
CID 71551400

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-(2-phenoxyethyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-acetyl-1-(2-phenoxyethyl)pyrrole-2-carboxylic acid (CID 114604651) is 4-acetyl-1-(2-phenoxyethyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-acetyl-1-(2-phenoxyethyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-acetyl-1-(2-phenoxyethyl)pyrrole-2-carboxylic acid is CC(=O)c1cc(C(=O)O)n(CCOc2ccccc2)c1.
What is the InChIKey of 4-acetyl-1-(2-phenoxyethyl)pyrrole-2-carboxylic acid?
The InChIKey is ORDRYHFJNCMLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-11(17)12-9-14(15(18)19)16(10-12)7-8-20-13-5-3-2-4-6-13/h2-6,9-10H,7-8H2,1H3,(H,18,19).
What are the key properties of 4-acetyl-1-(2-phenoxyethyl)pyrrole-2-carboxylic acid?
4-acetyl-1-(2-phenoxyethyl)pyrrole-2-carboxylic acid has a molecular weight of 273.29 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-(2-phenoxyethyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114604651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).