2-[(3S,4S)-4-(2-bromophenyl)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-4-chlorophenol

C24H23BrClNO — CID 58340157

IUPAC2-[(3S,4S)-4-(2-bromophenyl)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-4-chlorophenol
SMILESCc1ccccc1CN1C[C@H](c2cc(Cl)ccc2O)[C@@H](c2ccccc2Br)C1
InChIInChI=1S/C24H23BrClNO/c1-16-6-2-3-7-17(16)13-27-14-21(19-8-4-5-9-23(19)25)22(15-27)20-12-18(26)10-11-24(20)28/h2-12,21-22,28H,13-15H2,1H3/t21-,22-/m1/s1
InChIKeyPXLKIBWAZYFRIR-FGZHOGPDSA-N
MW456.81 g/mol
LogP6.50
Rot. Bonds4

About 2-[(3S,4S)-4-(2-bromophenyl)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-4-chlorophenol

2-[(3S,4S)-4-(2-bromophenyl)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-4-chlorophenol (PubChem CID 58340157) has the molecular formula C24H23BrClNO and a molecular weight of 456.81 g/mol. Its IUPAC name is 2-[(3S,4S)-4-(2-bromophenyl)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-4-chlorophenol.

Molecular Properties

Compound Name2-[(3S,4S)-4-(2-bromophenyl)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-4-chlorophenol
PubChem CID58340157
Molecular FormulaC24H23BrClNO
Molecular Weight456.81 g/mol
Exact Mass455.07
IUPAC Name2-[(3S,4S)-4-(2-bromophenyl)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-4-chlorophenol
SMILESCc1ccccc1CN1C[C@H](c2cc(Cl)ccc2O)[C@@H](c2ccccc2Br)C1
InChIInChI=1S/C24H23BrClNO/c1-16-6-2-3-7-17(16)13-27-14-21(19-8-4-5-9-23(19)25)22(15-27)20-12-18(26)10-11-24(20)28/h2-12,21-22,28H,13-15H2,1H3/t21-,22-/m1/s1
InChIKeyPXLKIBWAZYFRIR-FGZHOGPDSA-N
XLogP6.50
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.81
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-(2-bromophenyl)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-4-chlorophenol?
The IUPAC name of 2-[(3S,4S)-4-(2-bromophenyl)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-4-chlorophenol (CID 58340157) is 2-[(3S,4S)-4-(2-bromophenyl)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-4-chlorophenol.
What is the SMILES notation for 2-[(3S,4S)-4-(2-bromophenyl)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-4-chlorophenol?
The canonical SMILES for 2-[(3S,4S)-4-(2-bromophenyl)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-4-chlorophenol is Cc1ccccc1CN1C[C@H](c2cc(Cl)ccc2O)[C@@H](c2ccccc2Br)C1.
What is the InChIKey of 2-[(3S,4S)-4-(2-bromophenyl)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-4-chlorophenol?
The InChIKey is PXLKIBWAZYFRIR-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H23BrClNO/c1-16-6-2-3-7-17(16)13-27-14-21(19-8-4-5-9-23(19)25)22(15-27)20-12-18(26)10-11-24(20)28/h2-12,21-22,28H,13-15H2,1H3/t21-,22-/m1/s1.
What are the key properties of 2-[(3S,4S)-4-(2-bromophenyl)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-4-chlorophenol?
2-[(3S,4S)-4-(2-bromophenyl)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-4-chlorophenol has a molecular weight of 456.81 g/mol, XLogP of 6.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-(2-bromophenyl)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-4-chlorophenol is sourced from PubChem (CID 58340157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).