ethyl 2-[2-(4-chlorophenyl)-1-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetate

C25H26ClNO3 — CID 22500685

IUPACethyl 2-[2-(4-chlorophenyl)-1-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetate
SMILESCCOC(=O)Cc1c(-c2ccc(Cl)cc2)c(-c2ccc(O)cc2)c2n1CC(C)(C)C2
InChIInChI=1S/C25H26ClNO3/c1-4-30-22(29)13-20-23(16-5-9-18(26)10-6-16)24(17-7-11-19(28)12-8-17)21-14-25(2,3)15-27(20)21/h5-12,28H,4,13-15H2,1-3H3
InChIKeyHAFYMPDNPZDCSF-UHFFFAOYSA-N
MW423.94 g/mol
LogP5.87
Rot. Bonds5

About ethyl 2-[2-(4-chlorophenyl)-1-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetate

ethyl 2-[2-(4-chlorophenyl)-1-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetate (PubChem CID 22500685) has the molecular formula C25H26ClNO3 and a molecular weight of 423.94 g/mol. Its IUPAC name is ethyl 2-[2-(4-chlorophenyl)-1-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-chlorophenyl)-1-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetate
PubChem CID22500685
Molecular FormulaC25H26ClNO3
Molecular Weight423.94 g/mol
Exact Mass423.16
IUPAC Nameethyl 2-[2-(4-chlorophenyl)-1-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetate
SMILESCCOC(=O)Cc1c(-c2ccc(Cl)cc2)c(-c2ccc(O)cc2)c2n1CC(C)(C)C2
InChIInChI=1S/C25H26ClNO3/c1-4-30-22(29)13-20-23(16-5-9-18(26)10-6-16)24(17-7-11-19(28)12-8-17)21-14-25(2,3)15-27(20)21/h5-12,28H,4,13-15H2,1-3H3
InChIKeyHAFYMPDNPZDCSF-UHFFFAOYSA-N
XLogP5.87
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.94
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-chlorophenyl)-1-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(4-chlorophenyl)-1-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetate (CID 22500685) is ethyl 2-[2-(4-chlorophenyl)-1-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(4-chlorophenyl)-1-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(4-chlorophenyl)-1-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetate is CCOC(=O)Cc1c(-c2ccc(Cl)cc2)c(-c2ccc(O)cc2)c2n1CC(C)(C)C2.
What is the InChIKey of ethyl 2-[2-(4-chlorophenyl)-1-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetate?
The InChIKey is HAFYMPDNPZDCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO3/c1-4-30-22(29)13-20-23(16-5-9-18(26)10-6-16)24(17-7-11-19(28)12-8-17)21-14-25(2,3)15-27(20)21/h5-12,28H,4,13-15H2,1-3H3.
What are the key properties of ethyl 2-[2-(4-chlorophenyl)-1-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetate?
ethyl 2-[2-(4-chlorophenyl)-1-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetate has a molecular weight of 423.94 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-chlorophenyl)-1-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetate is sourced from PubChem (CID 22500685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).