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

C22H30FNO3 — CID 155367687

IUPACethyl 3-fluoro-4-(4-nonoxyphenyl)-1H-pyrrole-2-carboxylate
SMILESCCCCCCCCCOc1ccc(-c2c[nH]c(C(=O)OCC)c2F)cc1
InChIInChI=1S/C22H30FNO3/c1-3-5-6-7-8-9-10-15-27-18-13-11-17(12-14-18)19-16-24-21(20(19)23)22(25)26-4-2/h11-14,16,24H,3-10,15H2,1-2H3
InChIKeyBBFBZCJNNWILEI-UHFFFAOYSA-N
MW375.48 g/mol
LogP6.13
Rot. Bonds12

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

ethyl 3-fluoro-4-(4-nonoxyphenyl)-1H-pyrrole-2-carboxylate (PubChem CID 155367687) has the molecular formula C22H30FNO3 and a molecular weight of 375.48 g/mol. Its IUPAC name is ethyl 3-fluoro-4-(4-nonoxyphenyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-fluoro-4-(4-nonoxyphenyl)-1H-pyrrole-2-carboxylate
PubChem CID155367687
Molecular FormulaC22H30FNO3
Molecular Weight375.48 g/mol
Exact Mass375.22
IUPAC Nameethyl 3-fluoro-4-(4-nonoxyphenyl)-1H-pyrrole-2-carboxylate
SMILESCCCCCCCCCOc1ccc(-c2c[nH]c(C(=O)OCC)c2F)cc1
InChIInChI=1S/C22H30FNO3/c1-3-5-6-7-8-9-10-15-27-18-13-11-17(12-14-18)19-16-24-21(20(19)23)22(25)26-4-2/h11-14,16,24H,3-10,15H2,1-2H3
InChIKeyBBFBZCJNNWILEI-UHFFFAOYSA-N
XLogP6.13
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.48
LogP ≤ 56.13
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-4-(4-nonoxyphenyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-fluoro-4-(4-nonoxyphenyl)-1H-pyrrole-2-carboxylate (CID 155367687) is ethyl 3-fluoro-4-(4-nonoxyphenyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-fluoro-4-(4-nonoxyphenyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-fluoro-4-(4-nonoxyphenyl)-1H-pyrrole-2-carboxylate is CCCCCCCCCOc1ccc(-c2c[nH]c(C(=O)OCC)c2F)cc1.
What is the InChIKey of ethyl 3-fluoro-4-(4-nonoxyphenyl)-1H-pyrrole-2-carboxylate?
The InChIKey is BBFBZCJNNWILEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FNO3/c1-3-5-6-7-8-9-10-15-27-18-13-11-17(12-14-18)19-16-24-21(20(19)23)22(25)26-4-2/h11-14,16,24H,3-10,15H2,1-2H3.
What are the key properties of ethyl 3-fluoro-4-(4-nonoxyphenyl)-1H-pyrrole-2-carboxylate?
ethyl 3-fluoro-4-(4-nonoxyphenyl)-1H-pyrrole-2-carboxylate has a molecular weight of 375.48 g/mol, XLogP of 6.13, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-4-(4-nonoxyphenyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 155367687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).