ethyl 4-(2-ethyl-4-heptylphenyl)-3-fluoro-1H-pyrrole-2-carboxylate

C22H30FNO2 — CID 155367818

IUPACethyl 4-(2-ethyl-4-heptylphenyl)-3-fluoro-1H-pyrrole-2-carboxylate
SMILESCCCCCCCc1ccc(-c2c[nH]c(C(=O)OCC)c2F)c(CC)c1
InChIInChI=1S/C22H30FNO2/c1-4-7-8-9-10-11-16-12-13-18(17(5-2)14-16)19-15-24-21(20(19)23)22(25)26-6-3/h12-15,24H,4-11H2,1-3H3
InChIKeyLJNKKROSRDBMQK-UHFFFAOYSA-N
MW359.49 g/mol
LogP6.07
Rot. Bonds10

About ethyl 4-(2-ethyl-4-heptylphenyl)-3-fluoro-1H-pyrrole-2-carboxylate

ethyl 4-(2-ethyl-4-heptylphenyl)-3-fluoro-1H-pyrrole-2-carboxylate (PubChem CID 155367818) has the molecular formula C22H30FNO2 and a molecular weight of 359.49 g/mol. Its IUPAC name is ethyl 4-(2-ethyl-4-heptylphenyl)-3-fluoro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-ethyl-4-heptylphenyl)-3-fluoro-1H-pyrrole-2-carboxylate
PubChem CID155367818
Molecular FormulaC22H30FNO2
Molecular Weight359.49 g/mol
Exact Mass359.23
IUPAC Nameethyl 4-(2-ethyl-4-heptylphenyl)-3-fluoro-1H-pyrrole-2-carboxylate
SMILESCCCCCCCc1ccc(-c2c[nH]c(C(=O)OCC)c2F)c(CC)c1
InChIInChI=1S/C22H30FNO2/c1-4-7-8-9-10-11-16-12-13-18(17(5-2)14-16)19-15-24-21(20(19)23)22(25)26-6-3/h12-15,24H,4-11H2,1-3H3
InChIKeyLJNKKROSRDBMQK-UHFFFAOYSA-N
XLogP6.07
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.49
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-(4-nonyl-2-propan-2-ylphenyl)-1H-pyrrole-2-carboxylic acid
CID 155368132
ethyl 3-methyl-4-tridecyl-1H-pyrrole-2-carboxylate
CID 138687457
ethyl 3-fluoro-4-undecanoyl-1H-pyrrole-2-carboxylate
CID 142604491
5-[3-ethyl-4-[2-ethyl-4-[2-(4-pentylphenyl)ethyl]phenyl]phenyl]pentan-1-ol
CID 118150631
2-(2-ethoxyethoxy)ethyl 4-dodecyl-3-fluoro-1H-pyrrole-2-carboxylate
CID 138687627
ethyl 3-fluoro-4-(4-octylphenyl)benzoate
CID 25259038
ethyl 4-octylbenzoate
CID 19591720
ethyl 3-fluoro-4-iodo-1H-pyrrole-2-carboxylate
CID 155367743
3-fluoro-4-(5-nonyl-2-pyridinyl)-1H-pyrrole-2-carboxylic acid
CID 155368118
diethyl 6-(4-butylphenyl)azulene-1,3-dicarboxylate
CID 11036889
2-ethyl-4-heptyl-1-methylbenzene
CID 58289217
ethyl 4-butyl-3-methyl-1H-pyrrole-2-carboxylate
CID 10878397

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-ethyl-4-heptylphenyl)-3-fluoro-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(2-ethyl-4-heptylphenyl)-3-fluoro-1H-pyrrole-2-carboxylate (CID 155367818) is ethyl 4-(2-ethyl-4-heptylphenyl)-3-fluoro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(2-ethyl-4-heptylphenyl)-3-fluoro-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(2-ethyl-4-heptylphenyl)-3-fluoro-1H-pyrrole-2-carboxylate is CCCCCCCc1ccc(-c2c[nH]c(C(=O)OCC)c2F)c(CC)c1.
What is the InChIKey of ethyl 4-(2-ethyl-4-heptylphenyl)-3-fluoro-1H-pyrrole-2-carboxylate?
The InChIKey is LJNKKROSRDBMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FNO2/c1-4-7-8-9-10-11-16-12-13-18(17(5-2)14-16)19-15-24-21(20(19)23)22(25)26-6-3/h12-15,24H,4-11H2,1-3H3.
What are the key properties of ethyl 4-(2-ethyl-4-heptylphenyl)-3-fluoro-1H-pyrrole-2-carboxylate?
ethyl 4-(2-ethyl-4-heptylphenyl)-3-fluoro-1H-pyrrole-2-carboxylate has a molecular weight of 359.49 g/mol, XLogP of 6.07, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-ethyl-4-heptylphenyl)-3-fluoro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 155367818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).