[4-bromo-2-(3,4-dichlorophenoxy)phenyl]methyl 1-butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C29H28BrCl2NO5 — CID 166353667

IUPAC[4-bromo-2-(3,4-dichlorophenoxy)phenyl]methyl 1-butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCCCN1C(=O)CC(C(=O)OCc2ccc(Br)cc2Oc2ccc(Cl)c(Cl)c2)C1c1ccc(OC)cc1
InChIInChI=1S/C29H28BrCl2NO5/c1-3-4-13-33-27(34)16-23(28(33)18-6-9-21(36-2)10-7-18)29(35)37-17-19-5-8-20(30)14-26(19)38-22-11-12-24(31)25(32)15-22/h5-12,14-15,23,28H,3-4,13,16-17H2,1-2H3
InChIKeyCUUVNUGOXKJUCG-UHFFFAOYSA-N
MW621.36 g/mol
LogP7.99
Rot. Bonds10

About [4-bromo-2-(3,4-dichlorophenoxy)phenyl]methyl 1-butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

[4-bromo-2-(3,4-dichlorophenoxy)phenyl]methyl 1-butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 166353667) has the molecular formula C29H28BrCl2NO5 and a molecular weight of 621.36 g/mol. Its IUPAC name is [4-bromo-2-(3,4-dichlorophenoxy)phenyl]methyl 1-butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[4-bromo-2-(3,4-dichlorophenoxy)phenyl]methyl 1-butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID166353667
Molecular FormulaC29H28BrCl2NO5
Molecular Weight621.36 g/mol
Exact Mass619.05
IUPAC Name[4-bromo-2-(3,4-dichlorophenoxy)phenyl]methyl 1-butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCCCN1C(=O)CC(C(=O)OCc2ccc(Br)cc2Oc2ccc(Cl)c(Cl)c2)C1c1ccc(OC)cc1
InChIInChI=1S/C29H28BrCl2NO5/c1-3-4-13-33-27(34)16-23(28(33)18-6-9-21(36-2)10-7-18)29(35)37-17-19-5-8-20(30)14-26(19)38-22-11-12-24(31)25(32)15-22/h5-12,14-15,23,28H,3-4,13,16-17H2,1-2H3
InChIKeyCUUVNUGOXKJUCG-UHFFFAOYSA-N
XLogP7.99
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.36
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(3,4-dichlorophenoxy)phenyl]methyl 1-butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [4-bromo-2-(3,4-dichlorophenoxy)phenyl]methyl 1-butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 166353667) is [4-bromo-2-(3,4-dichlorophenoxy)phenyl]methyl 1-butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [4-bromo-2-(3,4-dichlorophenoxy)phenyl]methyl 1-butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [4-bromo-2-(3,4-dichlorophenoxy)phenyl]methyl 1-butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is CCCCN1C(=O)CC(C(=O)OCc2ccc(Br)cc2Oc2ccc(Cl)c(Cl)c2)C1c1ccc(OC)cc1.
What is the InChIKey of [4-bromo-2-(3,4-dichlorophenoxy)phenyl]methyl 1-butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is CUUVNUGOXKJUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrCl2NO5/c1-3-4-13-33-27(34)16-23(28(33)18-6-9-21(36-2)10-7-18)29(35)37-17-19-5-8-20(30)14-26(19)38-22-11-12-24(31)25(32)15-22/h5-12,14-15,23,28H,3-4,13,16-17H2,1-2H3.
What are the key properties of [4-bromo-2-(3,4-dichlorophenoxy)phenyl]methyl 1-butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[4-bromo-2-(3,4-dichlorophenoxy)phenyl]methyl 1-butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 621.36 g/mol, XLogP of 7.99, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(3,4-dichlorophenoxy)phenyl]methyl 1-butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 166353667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).