[(2S)-1-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol

C27H28ClNO — CID 138606923

IUPAC[(2S)-1-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol
SMILESCc1c(/C=C/c2ccc(CN3CCC[C@H]3CO)cc2Cl)cccc1-c1ccccc1
InChIInChI=1S/C27H28ClNO/c1-20-22(9-5-11-26(20)23-7-3-2-4-8-23)14-15-24-13-12-21(17-27(24)28)18-29-16-6-10-25(29)19-30/h2-5,7-9,11-15,17,25,30H,6,10,16,18-19H2,1H3/b15-14+/t25-/m0/s1
InChIKeyAOJHHMCBRMOQGY-MIFWMJNYSA-N
MW417.98 g/mol
LogP6.44
Rot. Bonds6

About [(2S)-1-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol

[(2S)-1-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol (PubChem CID 138606923) has the molecular formula C27H28ClNO and a molecular weight of 417.98 g/mol. Its IUPAC name is [(2S)-1-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol
PubChem CID138606923
Molecular FormulaC27H28ClNO
Molecular Weight417.98 g/mol
Exact Mass417.19
IUPAC Name[(2S)-1-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol
SMILESCc1c(/C=C/c2ccc(CN3CCC[C@H]3CO)cc2Cl)cccc1-c1ccccc1
InChIInChI=1S/C27H28ClNO/c1-20-22(9-5-11-26(20)23-7-3-2-4-8-23)14-15-24-13-12-21(17-27(24)28)18-29-16-6-10-25(29)19-30/h2-5,7-9,11-15,17,25,30H,6,10,16,18-19H2,1H3/b15-14+/t25-/m0/s1
InChIKeyAOJHHMCBRMOQGY-MIFWMJNYSA-N
XLogP6.44
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.98
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol (CID 138606923) is [(2S)-1-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol is Cc1c(/C=C/c2ccc(CN3CCC[C@H]3CO)cc2Cl)cccc1-c1ccccc1.
What is the InChIKey of [(2S)-1-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol?
The InChIKey is AOJHHMCBRMOQGY-MIFWMJNYSA-N. The full InChI is InChI=1S/C27H28ClNO/c1-20-22(9-5-11-26(20)23-7-3-2-4-8-23)14-15-24-13-12-21(17-27(24)28)18-29-16-6-10-25(29)19-30/h2-5,7-9,11-15,17,25,30H,6,10,16,18-19H2,1H3/b15-14+/t25-/m0/s1.
What are the key properties of [(2S)-1-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol has a molecular weight of 417.98 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 138606923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).