ethyl 5-(4-fluorophenyl)-4-phenyl-1-(2-phenylethyl)-2-propan-2-ylpyrrole-3-carboxylate

C30H30FNO2 — CID 11597696

IUPACethyl 5-(4-fluorophenyl)-4-phenyl-1-(2-phenylethyl)-2-propan-2-ylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c(-c2ccc(F)cc2)n(CCc2ccccc2)c1C(C)C
InChIInChI=1S/C30H30FNO2/c1-4-34-30(33)27-26(23-13-9-6-10-14-23)29(24-15-17-25(31)18-16-24)32(28(27)21(2)3)20-19-22-11-7-5-8-12-22/h5-18,21H,4,19-20H2,1-3H3
InChIKeyOUZYKKOXBAITBS-UHFFFAOYSA-N
MW455.57 g/mol
LogP7.50
Rot. Bonds8

About ethyl 5-(4-fluorophenyl)-4-phenyl-1-(2-phenylethyl)-2-propan-2-ylpyrrole-3-carboxylate

ethyl 5-(4-fluorophenyl)-4-phenyl-1-(2-phenylethyl)-2-propan-2-ylpyrrole-3-carboxylate (PubChem CID 11597696) has the molecular formula C30H30FNO2 and a molecular weight of 455.57 g/mol. Its IUPAC name is ethyl 5-(4-fluorophenyl)-4-phenyl-1-(2-phenylethyl)-2-propan-2-ylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-fluorophenyl)-4-phenyl-1-(2-phenylethyl)-2-propan-2-ylpyrrole-3-carboxylate
PubChem CID11597696
Molecular FormulaC30H30FNO2
Molecular Weight455.57 g/mol
Exact Mass455.23
IUPAC Nameethyl 5-(4-fluorophenyl)-4-phenyl-1-(2-phenylethyl)-2-propan-2-ylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c(-c2ccc(F)cc2)n(CCc2ccccc2)c1C(C)C
InChIInChI=1S/C30H30FNO2/c1-4-34-30(33)27-26(23-13-9-6-10-14-23)29(24-15-17-25(31)18-16-24)32(28(27)21(2)3)20-19-22-11-7-5-8-12-22/h5-18,21H,4,19-20H2,1-3H3
InChIKeyOUZYKKOXBAITBS-UHFFFAOYSA-N
XLogP7.50
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.57
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-fluorophenyl)-4-phenyl-1-(2-phenylethyl)-2-propan-2-ylpyrrole-3-carboxylate?
The IUPAC name of ethyl 5-(4-fluorophenyl)-4-phenyl-1-(2-phenylethyl)-2-propan-2-ylpyrrole-3-carboxylate (CID 11597696) is ethyl 5-(4-fluorophenyl)-4-phenyl-1-(2-phenylethyl)-2-propan-2-ylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-fluorophenyl)-4-phenyl-1-(2-phenylethyl)-2-propan-2-ylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-fluorophenyl)-4-phenyl-1-(2-phenylethyl)-2-propan-2-ylpyrrole-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)c(-c2ccc(F)cc2)n(CCc2ccccc2)c1C(C)C.
What is the InChIKey of ethyl 5-(4-fluorophenyl)-4-phenyl-1-(2-phenylethyl)-2-propan-2-ylpyrrole-3-carboxylate?
The InChIKey is OUZYKKOXBAITBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FNO2/c1-4-34-30(33)27-26(23-13-9-6-10-14-23)29(24-15-17-25(31)18-16-24)32(28(27)21(2)3)20-19-22-11-7-5-8-12-22/h5-18,21H,4,19-20H2,1-3H3.
What are the key properties of ethyl 5-(4-fluorophenyl)-4-phenyl-1-(2-phenylethyl)-2-propan-2-ylpyrrole-3-carboxylate?
ethyl 5-(4-fluorophenyl)-4-phenyl-1-(2-phenylethyl)-2-propan-2-ylpyrrole-3-carboxylate has a molecular weight of 455.57 g/mol, XLogP of 7.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-fluorophenyl)-4-phenyl-1-(2-phenylethyl)-2-propan-2-ylpyrrole-3-carboxylate is sourced from PubChem (CID 11597696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).