ethyl 4-[2-(2,4-difluorophenyl)acetyl]-1H-pyrrole-2-carboxylate

C15H13F2NO3 — CID 66922005

IUPACethyl 4-[2-(2,4-difluorophenyl)acetyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Cc2ccc(F)cc2F)c[nH]1
InChIInChI=1S/C15H13F2NO3/c1-2-21-15(20)13-5-10(8-18-13)14(19)6-9-3-4-11(16)7-12(9)17/h3-5,7-8,18H,2,6H2,1H3
InChIKeyJHDDPYSKHNSXCF-UHFFFAOYSA-N
MW293.27 g/mol
LogP2.89
Rot. Bonds5

About ethyl 4-[2-(2,4-difluorophenyl)acetyl]-1H-pyrrole-2-carboxylate

ethyl 4-[2-(2,4-difluorophenyl)acetyl]-1H-pyrrole-2-carboxylate (PubChem CID 66922005) has the molecular formula C15H13F2NO3 and a molecular weight of 293.27 g/mol. Its IUPAC name is ethyl 4-[2-(2,4-difluorophenyl)acetyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2,4-difluorophenyl)acetyl]-1H-pyrrole-2-carboxylate
PubChem CID66922005
Molecular FormulaC15H13F2NO3
Molecular Weight293.27 g/mol
Exact Mass293.09
IUPAC Nameethyl 4-[2-(2,4-difluorophenyl)acetyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Cc2ccc(F)cc2F)c[nH]1
InChIInChI=1S/C15H13F2NO3/c1-2-21-15(20)13-5-10(8-18-13)14(19)6-9-3-4-11(16)7-12(9)17/h3-5,7-8,18H,2,6H2,1H3
InChIKeyJHDDPYSKHNSXCF-UHFFFAOYSA-N
XLogP2.89
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-difluorophenyl)-1-(3-fluoro-5-methylphenyl)ethanone
CID 79705234
ethyl 4-bromo-1H-pyrrole-2-carboxylate
CID 5324607
ethyl 5-acetyl-1H-pyrrole-3-carboxylate
CID 58465732
1-(3-amino-5-bromophenyl)-2-(2,4-difluorophenyl)ethanone
CID 116597198
2-(2,4-difluorophenyl)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 64560034
ethyl 4-[(Z)-1-(4-chlorophenyl)prop-1-en-2-yl]-1H-pyrrole-2-carboxylate
CID 173475512
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
ethyl 4-(cyclopentanecarbonyl)-1H-pyrrole-2-carboxylate
CID 59576360
2-(2-ethoxycarbonyl-4-fluorophenyl)acetic acid
CID 91882242
ethyl N-[(2,4-difluorophenyl)methyl]-N-methylcarbamate
CID 60725198
2-(2,4-difluorophenyl)-1-(4-methylsulfonylphenyl)ethanone
CID 11370314
ethyl 5-(aminomethyl)-1-[(2,4-difluorophenyl)methyl]triazole-4-carboxylate
CID 103111505

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,4-difluorophenyl)acetyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-(2,4-difluorophenyl)acetyl]-1H-pyrrole-2-carboxylate (CID 66922005) is ethyl 4-[2-(2,4-difluorophenyl)acetyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2,4-difluorophenyl)acetyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-(2,4-difluorophenyl)acetyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1cc(C(=O)Cc2ccc(F)cc2F)c[nH]1.
What is the InChIKey of ethyl 4-[2-(2,4-difluorophenyl)acetyl]-1H-pyrrole-2-carboxylate?
The InChIKey is JHDDPYSKHNSXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO3/c1-2-21-15(20)13-5-10(8-18-13)14(19)6-9-3-4-11(16)7-12(9)17/h3-5,7-8,18H,2,6H2,1H3.
What are the key properties of ethyl 4-[2-(2,4-difluorophenyl)acetyl]-1H-pyrrole-2-carboxylate?
ethyl 4-[2-(2,4-difluorophenyl)acetyl]-1H-pyrrole-2-carboxylate has a molecular weight of 293.27 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2,4-difluorophenyl)acetyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 66922005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).