methyl 8-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-8-oxooctanoate

C26H29NO4 — CID 157267999

IUPACmethyl 8-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)c1[nH]c(-c2ccccc2)cc1-c1ccc(OC)cc1
InChIInChI=1S/C26H29NO4/c1-30-21-16-14-19(15-17-21)22-18-23(20-10-6-5-7-11-20)27-26(22)24(28)12-8-3-4-9-13-25(29)31-2/h5-7,10-11,14-18,27H,3-4,8-9,12-13H2,1-2H3
InChIKeySEXDGUGYPXKXSQ-UHFFFAOYSA-N
MW419.52 g/mol
LogP6.05
Rot. Bonds11

About methyl 8-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-8-oxooctanoate

methyl 8-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-8-oxooctanoate (PubChem CID 157267999) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is methyl 8-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-8-oxooctanoate.

Molecular Properties

Compound Namemethyl 8-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-8-oxooctanoate
PubChem CID157267999
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Namemethyl 8-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)c1[nH]c(-c2ccccc2)cc1-c1ccc(OC)cc1
InChIInChI=1S/C26H29NO4/c1-30-21-16-14-19(15-17-21)22-18-23(20-10-6-5-7-11-20)27-26(22)24(28)12-8-3-4-9-13-25(29)31-2/h5-7,10-11,14-18,27H,3-4,8-9,12-13H2,1-2H3
InChIKeySEXDGUGYPXKXSQ-UHFFFAOYSA-N
XLogP6.05
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 8-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-8-oxooctanoate?
The IUPAC name of methyl 8-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-8-oxooctanoate (CID 157267999) is methyl 8-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-8-oxooctanoate.
What is the SMILES notation for methyl 8-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-8-oxooctanoate?
The canonical SMILES for methyl 8-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-8-oxooctanoate is COC(=O)CCCCCCC(=O)c1[nH]c(-c2ccccc2)cc1-c1ccc(OC)cc1.
What is the InChIKey of methyl 8-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-8-oxooctanoate?
The InChIKey is SEXDGUGYPXKXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c1-30-21-16-14-19(15-17-21)22-18-23(20-10-6-5-7-11-20)27-26(22)24(28)12-8-3-4-9-13-25(29)31-2/h5-7,10-11,14-18,27H,3-4,8-9,12-13H2,1-2H3.
What are the key properties of methyl 8-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-8-oxooctanoate?
methyl 8-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-8-oxooctanoate has a molecular weight of 419.52 g/mol, XLogP of 6.05, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-8-oxooctanoate is sourced from PubChem (CID 157267999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).