ethyl 4-(2,3-difluoro-4-hexoxyphenyl)-3-fluoro-1H-pyrrole-2-carboxylate

C19H22F3NO3 — CID 155367680

IUPACethyl 4-(2,3-difluoro-4-hexoxyphenyl)-3-fluoro-1H-pyrrole-2-carboxylate
SMILESCCCCCCOc1ccc(-c2c[nH]c(C(=O)OCC)c2F)c(F)c1F
InChIInChI=1S/C19H22F3NO3/c1-3-5-6-7-10-26-14-9-8-12(15(20)17(14)22)13-11-23-18(16(13)21)19(24)25-4-2/h8-9,11,23H,3-7,10H2,1-2H3
InChIKeyHENGIJZOPKEUET-UHFFFAOYSA-N
MW369.38 g/mol
LogP5.23
Rot. Bonds9

About ethyl 4-(2,3-difluoro-4-hexoxyphenyl)-3-fluoro-1H-pyrrole-2-carboxylate

ethyl 4-(2,3-difluoro-4-hexoxyphenyl)-3-fluoro-1H-pyrrole-2-carboxylate (PubChem CID 155367680) has the molecular formula C19H22F3NO3 and a molecular weight of 369.38 g/mol. Its IUPAC name is ethyl 4-(2,3-difluoro-4-hexoxyphenyl)-3-fluoro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,3-difluoro-4-hexoxyphenyl)-3-fluoro-1H-pyrrole-2-carboxylate
PubChem CID155367680
Molecular FormulaC19H22F3NO3
Molecular Weight369.38 g/mol
Exact Mass369.16
IUPAC Nameethyl 4-(2,3-difluoro-4-hexoxyphenyl)-3-fluoro-1H-pyrrole-2-carboxylate
SMILESCCCCCCOc1ccc(-c2c[nH]c(C(=O)OCC)c2F)c(F)c1F
InChIInChI=1S/C19H22F3NO3/c1-3-5-6-7-10-26-14-9-8-12(15(20)17(14)22)13-11-23-18(16(13)21)19(24)25-4-2/h8-9,11,23H,3-7,10H2,1-2H3
InChIKeyHENGIJZOPKEUET-UHFFFAOYSA-N
XLogP5.23
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.38
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-ethoxybenzyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 750102
4-(3,3-Dimethylbutan-2-yl) 2-(perfluorophenyl) 3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 44307138
ethyl 3,5-dibromo-4-(3-fluoro-4-methoxyphenyl)-1H-pyrrole-2-carboxylate
CID 73356966
ethyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 156014836
ethyl 4-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 156018893
ethyl 3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-2-carboxylate
CID 156019131
ethyl 4-[(4-methoxyphenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 156020772
ethyl 4-[(3-ethoxyphenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 156021835
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-methoxyphenyl)acetate
CID 3516701
Ethyl 3,5-dimethyl-4-[2-({[4-(propan-2-yloxy)phenyl]methyl}carbamoyl)ethyl]-1H-pyrrole-2-carboxylate
CID 16030819
Ethyl 4-(2-{[(4-ethoxyphenyl)methyl]carbamoyl}ethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16031115
Ethyl 3-(4-methoxyphenyl)-1-methyl-1H-pyrrole-2-carboxylate
CID 378975

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,3-difluoro-4-hexoxyphenyl)-3-fluoro-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(2,3-difluoro-4-hexoxyphenyl)-3-fluoro-1H-pyrrole-2-carboxylate (CID 155367680) is ethyl 4-(2,3-difluoro-4-hexoxyphenyl)-3-fluoro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(2,3-difluoro-4-hexoxyphenyl)-3-fluoro-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(2,3-difluoro-4-hexoxyphenyl)-3-fluoro-1H-pyrrole-2-carboxylate is CCCCCCOc1ccc(-c2c[nH]c(C(=O)OCC)c2F)c(F)c1F.
What is the InChIKey of ethyl 4-(2,3-difluoro-4-hexoxyphenyl)-3-fluoro-1H-pyrrole-2-carboxylate?
The InChIKey is HENGIJZOPKEUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO3/c1-3-5-6-7-10-26-14-9-8-12(15(20)17(14)22)13-11-23-18(16(13)21)19(24)25-4-2/h8-9,11,23H,3-7,10H2,1-2H3.
What are the key properties of ethyl 4-(2,3-difluoro-4-hexoxyphenyl)-3-fluoro-1H-pyrrole-2-carboxylate?
ethyl 4-(2,3-difluoro-4-hexoxyphenyl)-3-fluoro-1H-pyrrole-2-carboxylate has a molecular weight of 369.38 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,3-difluoro-4-hexoxyphenyl)-3-fluoro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 155367680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).