2-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propane-1,3-diol

C25H26ClNO2 — CID 138632873

IUPAC2-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propane-1,3-diol
SMILESCc1c(/C=C/c2ccc(CNC(CO)CO)cc2Cl)cccc1-c1ccccc1
InChIInChI=1S/C25H26ClNO2/c1-18-20(8-5-9-24(18)21-6-3-2-4-7-21)12-13-22-11-10-19(14-25(22)26)15-27-23(16-28)17-29/h2-14,23,27-29H,15-17H2,1H3/b13-12+
InChIKeyYDPBUABIURQKRA-OUKQBFOZSA-N
MW407.94 g/mol
LogP4.93
Rot. Bonds8

About 2-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propane-1,3-diol

2-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propane-1,3-diol (PubChem CID 138632873) has the molecular formula C25H26ClNO2 and a molecular weight of 407.94 g/mol. Its IUPAC name is 2-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propane-1,3-diol
PubChem CID138632873
Molecular FormulaC25H26ClNO2
Molecular Weight407.94 g/mol
Exact Mass407.17
IUPAC Name2-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propane-1,3-diol
SMILESCc1c(/C=C/c2ccc(CNC(CO)CO)cc2Cl)cccc1-c1ccccc1
InChIInChI=1S/C25H26ClNO2/c1-18-20(8-5-9-24(18)21-6-3-2-4-7-21)12-13-22-11-10-19(14-25(22)26)15-27-23(16-28)17-29/h2-14,23,27-29H,15-17H2,1H3/b13-12+
InChIKeyYDPBUABIURQKRA-OUKQBFOZSA-N
XLogP4.93
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.94
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-Propanediol, 2-methyl-2-((1-phenanthrenylmethyl)amino)-, hydrochloride
CID 149660
1,3-Propanediol, 2-methyl-2-((4-phenanthrenylmethyl)amino)-, hydrochloride
CID 150413
1,3-Propanediol, 2-methyl-2-((3-phenanthrenylmethyl)amino)-, hydrochloride
CID 150415
1,3-Propanediol, 2-methyl-2-((9-phenanthrenylmethyl)amino)-, hydrochloride
CID 150417
1,3-Propanediol, 2-methyl-2-((2-phenanthrenylmethyl)amino)-, hydrochloride
CID 150419
1,3-Propanediol, 2-((1-anthracenylmethyl)amino)-2-methyl-, hydrochloride
CID 150421
[(1S,3S)-7-chloro-1-(4-chloro-3-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
CID 168279865
1,3-Propanediol, 2-methyl-2-(((4-phenyl-1-naphthalenyl)methyl)amino)-, hydrochloride
CID 149658
1,3-Propanediol, 2-((2-anthracenylmethyl)amino)-2-methyl-, hydrochloride, hydrate (2:2:1)
CID 175678
[(1S,3S)-5-chloro-1-phenyl-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
CID 168272090
2-((9-Anthracenylmethyl)amino)-2-methyl-1,3-propanediol hydrochloride
CID 13375280
1-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-3-ol
CID 138606858

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propane-1,3-diol?
The IUPAC name of 2-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propane-1,3-diol (CID 138632873) is 2-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propane-1,3-diol.
What is the SMILES notation for 2-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propane-1,3-diol?
The canonical SMILES for 2-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propane-1,3-diol is Cc1c(/C=C/c2ccc(CNC(CO)CO)cc2Cl)cccc1-c1ccccc1.
What is the InChIKey of 2-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propane-1,3-diol?
The InChIKey is YDPBUABIURQKRA-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H26ClNO2/c1-18-20(8-5-9-24(18)21-6-3-2-4-7-21)12-13-22-11-10-19(14-25(22)26)15-27-23(16-28)17-29/h2-14,23,27-29H,15-17H2,1H3/b13-12+.
What are the key properties of 2-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propane-1,3-diol?
2-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propane-1,3-diol has a molecular weight of 407.94 g/mol, XLogP of 4.93, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propane-1,3-diol is sourced from PubChem (CID 138632873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).