methyl 5-[4,5-diphenyl-1-(2-phenylethyl)pyrrol-2-yl]pentanoate

C30H31NO2 — CID 102098915

IUPACmethyl 5-[4,5-diphenyl-1-(2-phenylethyl)pyrrol-2-yl]pentanoate
SMILESCOC(=O)CCCCc1cc(-c2ccccc2)c(-c2ccccc2)n1CCc1ccccc1
InChIInChI=1S/C30H31NO2/c1-33-29(32)20-12-11-19-27-23-28(25-15-7-3-8-16-25)30(26-17-9-4-10-18-26)31(27)22-21-24-13-5-2-6-14-24/h2-10,13-18,23H,11-12,19-22H2,1H3
InChIKeyOTTVFZDSGLBZFQ-UHFFFAOYSA-N
MW437.58 g/mol
LogP6.95
Rot. Bonds10

About methyl 5-[4,5-diphenyl-1-(2-phenylethyl)pyrrol-2-yl]pentanoate

methyl 5-[4,5-diphenyl-1-(2-phenylethyl)pyrrol-2-yl]pentanoate (PubChem CID 102098915) has the molecular formula C30H31NO2 and a molecular weight of 437.58 g/mol. Its IUPAC name is methyl 5-[4,5-diphenyl-1-(2-phenylethyl)pyrrol-2-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[4,5-diphenyl-1-(2-phenylethyl)pyrrol-2-yl]pentanoate
PubChem CID102098915
Molecular FormulaC30H31NO2
Molecular Weight437.58 g/mol
Exact Mass437.24
IUPAC Namemethyl 5-[4,5-diphenyl-1-(2-phenylethyl)pyrrol-2-yl]pentanoate
SMILESCOC(=O)CCCCc1cc(-c2ccccc2)c(-c2ccccc2)n1CCc1ccccc1
InChIInChI=1S/C30H31NO2/c1-33-29(32)20-12-11-19-27-23-28(25-15-7-3-8-16-25)30(26-17-9-4-10-18-26)31(27)22-21-24-13-5-2-6-14-24/h2-10,13-18,23H,11-12,19-22H2,1H3
InChIKeyOTTVFZDSGLBZFQ-UHFFFAOYSA-N
XLogP6.95
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4,5-diphenyl-1-(2-phenylethyl)pyrrol-2-yl]pentanoate?
The IUPAC name of methyl 5-[4,5-diphenyl-1-(2-phenylethyl)pyrrol-2-yl]pentanoate (CID 102098915) is methyl 5-[4,5-diphenyl-1-(2-phenylethyl)pyrrol-2-yl]pentanoate.
What is the SMILES notation for methyl 5-[4,5-diphenyl-1-(2-phenylethyl)pyrrol-2-yl]pentanoate?
The canonical SMILES for methyl 5-[4,5-diphenyl-1-(2-phenylethyl)pyrrol-2-yl]pentanoate is COC(=O)CCCCc1cc(-c2ccccc2)c(-c2ccccc2)n1CCc1ccccc1.
What is the InChIKey of methyl 5-[4,5-diphenyl-1-(2-phenylethyl)pyrrol-2-yl]pentanoate?
The InChIKey is OTTVFZDSGLBZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO2/c1-33-29(32)20-12-11-19-27-23-28(25-15-7-3-8-16-25)30(26-17-9-4-10-18-26)31(27)22-21-24-13-5-2-6-14-24/h2-10,13-18,23H,11-12,19-22H2,1H3.
What are the key properties of methyl 5-[4,5-diphenyl-1-(2-phenylethyl)pyrrol-2-yl]pentanoate?
methyl 5-[4,5-diphenyl-1-(2-phenylethyl)pyrrol-2-yl]pentanoate has a molecular weight of 437.58 g/mol, XLogP of 6.95, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4,5-diphenyl-1-(2-phenylethyl)pyrrol-2-yl]pentanoate is sourced from PubChem (CID 102098915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).