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

C28H31NO — CID 138632475

IUPAC[(2S)-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol
SMILESCc1cc(CN2CCC[C@H]2CO)ccc1/C=C/c1cccc(-c2ccccc2)c1C
InChIInChI=1S/C28H31NO/c1-21-18-23(19-29-17-7-11-27(29)20-30)13-14-24(21)15-16-25-10-6-12-28(22(25)2)26-8-4-3-5-9-26/h3-6,8-10,12-16,18,27,30H,7,11,17,19-20H2,1-2H3/b16-15+/t27-/m0/s1
InChIKeyDYJJXZMAEXYRQP-VHRAYMLOSA-N
MW397.56 g/mol
LogP6.10
Rot. Bonds6

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

[(2S)-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol (PubChem CID 138632475) has the molecular formula C28H31NO and a molecular weight of 397.56 g/mol. Its IUPAC name is [(2S)-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol
PubChem CID138632475
Molecular FormulaC28H31NO
Molecular Weight397.56 g/mol
Exact Mass397.24
IUPAC Name[(2S)-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol
SMILESCc1cc(CN2CCC[C@H]2CO)ccc1/C=C/c1cccc(-c2ccccc2)c1C
InChIInChI=1S/C28H31NO/c1-21-18-23(19-29-17-7-11-27(29)20-30)13-14-24(21)15-16-25-10-6-12-28(22(25)2)26-8-4-3-5-9-26/h3-6,8-10,12-16,18,27,30H,7,11,17,19-20H2,1-2H3/b16-15+/t27-/m0/s1
InChIKeyDYJJXZMAEXYRQP-VHRAYMLOSA-N
XLogP6.10
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 56.10
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-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol (CID 138632475) is [(2S)-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol is Cc1cc(CN2CCC[C@H]2CO)ccc1/C=C/c1cccc(-c2ccccc2)c1C.
What is the InChIKey of [(2S)-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol?
The InChIKey is DYJJXZMAEXYRQP-VHRAYMLOSA-N. The full InChI is InChI=1S/C28H31NO/c1-21-18-23(19-29-17-7-11-27(29)20-30)13-14-24(21)15-16-25-10-6-12-28(22(25)2)26-8-4-3-5-9-26/h3-6,8-10,12-16,18,27,30H,7,11,17,19-20H2,1-2H3/b16-15+/t27-/m0/s1.
What are the key properties of [(2S)-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol has a molecular weight of 397.56 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 138632475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).