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

C23H22ClNO3 — CID 22500686

IUPAC2-[2-(4-chlorophenyl)-1-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetic acid
SMILESCC1(C)Cc2c(-c3ccc(O)cc3)c(-c3ccc(Cl)cc3)c(CC(=O)O)n2C1
InChIInChI=1S/C23H22ClNO3/c1-23(2)12-19-22(15-5-9-17(26)10-6-15)21(14-3-7-16(24)8-4-14)18(11-20(27)28)25(19)13-23/h3-10,26H,11-13H2,1-2H3,(H,27,28)
InChIKeyOCECVTMNVSFNIW-UHFFFAOYSA-N
MW395.89 g/mol
LogP5.39
Rot. Bonds4

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

2-[2-(4-chlorophenyl)-1-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetic acid (PubChem CID 22500686) has the molecular formula C23H22ClNO3 and a molecular weight of 395.89 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-1-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-1-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetic acid
PubChem CID22500686
Molecular FormulaC23H22ClNO3
Molecular Weight395.89 g/mol
Exact Mass395.13
IUPAC Name2-[2-(4-chlorophenyl)-1-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetic acid
SMILESCC1(C)Cc2c(-c3ccc(O)cc3)c(-c3ccc(Cl)cc3)c(CC(=O)O)n2C1
InChIInChI=1S/C23H22ClNO3/c1-23(2)12-19-22(15-5-9-17(26)10-6-15)21(14-3-7-16(24)8-4-14)18(11-20(27)28)25(19)13-23/h3-10,26H,11-13H2,1-2H3,(H,27,28)
InChIKeyOCECVTMNVSFNIW-UHFFFAOYSA-N
XLogP5.39
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.89
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-1-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetic acid?
The IUPAC name of 2-[2-(4-chlorophenyl)-1-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetic acid (CID 22500686) is 2-[2-(4-chlorophenyl)-1-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-1-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetic acid?
The canonical SMILES for 2-[2-(4-chlorophenyl)-1-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetic acid is CC1(C)Cc2c(-c3ccc(O)cc3)c(-c3ccc(Cl)cc3)c(CC(=O)O)n2C1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-1-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetic acid?
The InChIKey is OCECVTMNVSFNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO3/c1-23(2)12-19-22(15-5-9-17(26)10-6-15)21(14-3-7-16(24)8-4-14)18(11-20(27)28)25(19)13-23/h3-10,26H,11-13H2,1-2H3,(H,27,28).
What are the key properties of 2-[2-(4-chlorophenyl)-1-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetic acid?
2-[2-(4-chlorophenyl)-1-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetic acid has a molecular weight of 395.89 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-1-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetic acid is sourced from PubChem (CID 22500686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).