methyl 2-[4-[2-[[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]imino]-5-phenylpyrrol-3-yl]phenoxy]acetate

C36H29N3O4 — CID 146255916

IUPACmethyl 2-[4-[2-[[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]imino]-5-phenylpyrrol-3-yl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C2=CC(c3ccccc3)=NC2=Nc2[nH]c(-c3ccccc3)cc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C36H29N3O4/c1-41-28-17-13-24(14-18-28)30-21-32(26-9-5-3-6-10-26)37-35(30)39-36-31(22-33(38-36)27-11-7-4-8-12-27)25-15-19-29(20-16-25)43-23-34(40)42-2/h3-22,37H,23H2,1-2H3
InChIKeyMIIFLJZWTZSDDD-UHFFFAOYSA-N
MW567.64 g/mol
LogP7.53
Rot. Bonds9

About methyl 2-[4-[2-[[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]imino]-5-phenylpyrrol-3-yl]phenoxy]acetate

methyl 2-[4-[2-[[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]imino]-5-phenylpyrrol-3-yl]phenoxy]acetate (PubChem CID 146255916) has the molecular formula C36H29N3O4 and a molecular weight of 567.64 g/mol. Its IUPAC name is methyl 2-[4-[2-[[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]imino]-5-phenylpyrrol-3-yl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]imino]-5-phenylpyrrol-3-yl]phenoxy]acetate
PubChem CID146255916
Molecular FormulaC36H29N3O4
Molecular Weight567.64 g/mol
Exact Mass567.22
IUPAC Namemethyl 2-[4-[2-[[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]imino]-5-phenylpyrrol-3-yl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C2=CC(c3ccccc3)=NC2=Nc2[nH]c(-c3ccccc3)cc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C36H29N3O4/c1-41-28-17-13-24(14-18-28)30-21-32(26-9-5-3-6-10-26)37-35(30)39-36-31(22-33(38-36)27-11-7-4-8-12-27)25-15-19-29(20-16-25)43-23-34(40)42-2/h3-22,37H,23H2,1-2H3
InChIKeyMIIFLJZWTZSDDD-UHFFFAOYSA-N
XLogP7.53
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.64
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]imino]-5-phenylpyrrol-3-yl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[2-[[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]imino]-5-phenylpyrrol-3-yl]phenoxy]acetate (CID 146255916) is methyl 2-[4-[2-[[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]imino]-5-phenylpyrrol-3-yl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[2-[[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]imino]-5-phenylpyrrol-3-yl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-[[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]imino]-5-phenylpyrrol-3-yl]phenoxy]acetate is COC(=O)COc1ccc(C2=CC(c3ccccc3)=NC2=Nc2[nH]c(-c3ccccc3)cc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of methyl 2-[4-[2-[[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]imino]-5-phenylpyrrol-3-yl]phenoxy]acetate?
The InChIKey is MIIFLJZWTZSDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N3O4/c1-41-28-17-13-24(14-18-28)30-21-32(26-9-5-3-6-10-26)37-35(30)39-36-31(22-33(38-36)27-11-7-4-8-12-27)25-15-19-29(20-16-25)43-23-34(40)42-2/h3-22,37H,23H2,1-2H3.
What are the key properties of methyl 2-[4-[2-[[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]imino]-5-phenylpyrrol-3-yl]phenoxy]acetate?
methyl 2-[4-[2-[[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]imino]-5-phenylpyrrol-3-yl]phenoxy]acetate has a molecular weight of 567.64 g/mol, XLogP of 7.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]imino]-5-phenylpyrrol-3-yl]phenoxy]acetate is sourced from PubChem (CID 146255916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).