[(2S)-1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]pyrrolidin-2-yl]methanol

C27H27ClN2O2 — CID 59835879

IUPAC[(2S)-1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]pyrrolidin-2-yl]methanol
SMILESCc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN1CCC[C@H]1CO
InChIInChI=1S/C27H27ClN2O2/c1-20-17-21(5-13-27(20)32-16-15-30-14-2-3-26(30)19-31)4-11-25-12-8-23(18-29-25)22-6-9-24(28)10-7-22/h5-10,12-13,17-18,26,31H,2-3,14-16,19H2,1H3/t26-/m0/s1
InChIKeyZOKQZJZIENINDP-SANMLTNESA-N
MW446.98 g/mol
LogP4.95
Rot. Bonds6

About [(2S)-1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]pyrrolidin-2-yl]methanol

[(2S)-1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]pyrrolidin-2-yl]methanol (PubChem CID 59835879) has the molecular formula C27H27ClN2O2 and a molecular weight of 446.98 g/mol. Its IUPAC name is [(2S)-1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]pyrrolidin-2-yl]methanol
PubChem CID59835879
Molecular FormulaC27H27ClN2O2
Molecular Weight446.98 g/mol
Exact Mass446.18
IUPAC Name[(2S)-1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]pyrrolidin-2-yl]methanol
SMILESCc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN1CCC[C@H]1CO
InChIInChI=1S/C27H27ClN2O2/c1-20-17-21(5-13-27(20)32-16-15-30-14-2-3-26(30)19-31)4-11-25-12-8-23(18-29-25)22-6-9-24(28)10-7-22/h5-10,12-13,17-18,26,31H,2-3,14-16,19H2,1H3/t26-/m0/s1
InChIKeyZOKQZJZIENINDP-SANMLTNESA-N
XLogP4.95
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]pyrrolidin-2-yl]methanol (CID 59835879) is [(2S)-1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]pyrrolidin-2-yl]methanol is Cc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN1CCC[C@H]1CO.
What is the InChIKey of [(2S)-1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]pyrrolidin-2-yl]methanol?
The InChIKey is ZOKQZJZIENINDP-SANMLTNESA-N. The full InChI is InChI=1S/C27H27ClN2O2/c1-20-17-21(5-13-27(20)32-16-15-30-14-2-3-26(30)19-31)4-11-25-12-8-23(18-29-25)22-6-9-24(28)10-7-22/h5-10,12-13,17-18,26,31H,2-3,14-16,19H2,1H3/t26-/m0/s1.
What are the key properties of [(2S)-1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]pyrrolidin-2-yl]methanol has a molecular weight of 446.98 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 59835879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).