Methyl 2-[3-(2-bromophenyl)-4-(5-chloro-2-hydroxyphenyl)pyrrolidin-1-yl]-2-phenylacetate

C25H23BrClNO3 — CID 76646170

IUPACmethyl 2-[3-(2-bromophenyl)-4-(5-chloro-2-hydroxyphenyl)pyrrolidin-1-yl]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)N1CC(c2cc(Cl)ccc2O)C(c2ccccc2Br)C1
InChIInChI=1S/C25H23BrClNO3/c1-31-25(30)24(16-7-3-2-4-8-16)28-14-20(18-9-5-6-10-22(18)26)21(15-28)19-13-17(27)11-12-23(19)29/h2-13,20-21,24,29H,14-15H2,1H3
InChIKeyGQLADEPNCIOBLU-UHFFFAOYSA-N
MW500.82 g/mol
LogP5.91
Rot. Bonds5

About Methyl 2-[3-(2-bromophenyl)-4-(5-chloro-2-hydroxyphenyl)pyrrolidin-1-yl]-2-phenylacetate

Methyl 2-[3-(2-bromophenyl)-4-(5-chloro-2-hydroxyphenyl)pyrrolidin-1-yl]-2-phenylacetate (PubChem CID 76646170) has the molecular formula C25H23BrClNO3 and a molecular weight of 500.82 g/mol. Its IUPAC name is methyl 2-[3-(2-bromophenyl)-4-(5-chloro-2-hydroxyphenyl)pyrrolidin-1-yl]-2-phenylacetate.

Molecular Properties

Compound NameMethyl 2-[3-(2-bromophenyl)-4-(5-chloro-2-hydroxyphenyl)pyrrolidin-1-yl]-2-phenylacetate
PubChem CID76646170
Molecular FormulaC25H23BrClNO3
Molecular Weight500.82 g/mol
Exact Mass499.05
IUPAC Namemethyl 2-[3-(2-bromophenyl)-4-(5-chloro-2-hydroxyphenyl)pyrrolidin-1-yl]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)N1CC(c2cc(Cl)ccc2O)C(c2ccccc2Br)C1
InChIInChI=1S/C25H23BrClNO3/c1-31-25(30)24(16-7-3-2-4-8-16)28-14-20(18-9-5-6-10-22(18)26)21(15-28)19-13-17(27)11-12-23(19)29/h2-13,20-21,24,29H,14-15H2,1H3
InChIKeyGQLADEPNCIOBLU-UHFFFAOYSA-N
XLogP5.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.82
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of Methyl 2-[3-(2-bromophenyl)-4-(5-chloro-2-hydroxyphenyl)pyrrolidin-1-yl]-2-phenylacetate?
The IUPAC name of Methyl 2-[3-(2-bromophenyl)-4-(5-chloro-2-hydroxyphenyl)pyrrolidin-1-yl]-2-phenylacetate (CID 76646170) is methyl 2-[3-(2-bromophenyl)-4-(5-chloro-2-hydroxyphenyl)pyrrolidin-1-yl]-2-phenylacetate.
What is the SMILES notation for Methyl 2-[3-(2-bromophenyl)-4-(5-chloro-2-hydroxyphenyl)pyrrolidin-1-yl]-2-phenylacetate?
The canonical SMILES for Methyl 2-[3-(2-bromophenyl)-4-(5-chloro-2-hydroxyphenyl)pyrrolidin-1-yl]-2-phenylacetate is COC(=O)C(c1ccccc1)N1CC(c2cc(Cl)ccc2O)C(c2ccccc2Br)C1.
What is the InChIKey of Methyl 2-[3-(2-bromophenyl)-4-(5-chloro-2-hydroxyphenyl)pyrrolidin-1-yl]-2-phenylacetate?
The InChIKey is GQLADEPNCIOBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrClNO3/c1-31-25(30)24(16-7-3-2-4-8-16)28-14-20(18-9-5-6-10-22(18)26)21(15-28)19-13-17(27)11-12-23(19)29/h2-13,20-21,24,29H,14-15H2,1H3.
What are the key properties of Methyl 2-[3-(2-bromophenyl)-4-(5-chloro-2-hydroxyphenyl)pyrrolidin-1-yl]-2-phenylacetate?
Methyl 2-[3-(2-bromophenyl)-4-(5-chloro-2-hydroxyphenyl)pyrrolidin-1-yl]-2-phenylacetate has a molecular weight of 500.82 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 2-[3-(2-bromophenyl)-4-(5-chloro-2-hydroxyphenyl)pyrrolidin-1-yl]-2-phenylacetate is sourced from PubChem (CID 76646170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).