1-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-3-ol

C28H30ClNO2 — CID 138606858

IUPAC1-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-3-ol
SMILESCc1c(/C=C/c2ccc(CN3CCCC(O)C3CO)cc2Cl)cccc1-c1ccccc1
InChIInChI=1S/C28H30ClNO2/c1-20-22(9-5-10-25(20)23-7-3-2-4-8-23)14-15-24-13-12-21(17-26(24)29)18-30-16-6-11-28(32)27(30)19-31/h2-5,7-10,12-15,17,27-28,31-32H,6,11,16,18-19H2,1H3/b15-14+
InChIKeyIRVPUUGDNXDUNC-CCEZHUSRSA-N
MW448.01 g/mol
LogP5.80
Rot. Bonds6

About 1-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-3-ol

1-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-3-ol (PubChem CID 138606858) has the molecular formula C28H30ClNO2 and a molecular weight of 448.01 g/mol. Its IUPAC name is 1-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-3-ol.

Molecular Properties

Compound Name1-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-3-ol
PubChem CID138606858
Molecular FormulaC28H30ClNO2
Molecular Weight448.01 g/mol
Exact Mass447.20
IUPAC Name1-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-3-ol
SMILESCc1c(/C=C/c2ccc(CN3CCCC(O)C3CO)cc2Cl)cccc1-c1ccccc1
InChIInChI=1S/C28H30ClNO2/c1-20-22(9-5-10-25(20)23-7-3-2-4-8-23)14-15-24-13-12-21(17-26(24)29)18-30-16-6-11-28(32)27(30)19-31/h2-5,7-10,12-15,17,27-28,31-32H,6,11,16,18-19H2,1H3/b15-14+
InChIKeyIRVPUUGDNXDUNC-CCEZHUSRSA-N
XLogP5.80
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.01
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethyl)-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-3-ol
CID 138606859
[(2S)-1-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol
CID 138606923
2-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propane-1,3-diol
CID 138632873
(S,E)-1-(3-Chloro-4-(2-(2-methyl-[1,1'-biphenyl]-3-yl)vinyl)benzyl)piperidine-2-carboxylic acid
CID 141765561
(S,E)-1-(5-Chloro-2-methyl-4-(2-(2-methyl-[1,1'-biphenyl]-3-yl)vinyl)benzyl)piperidine-2-carboxylic acid
CID 167005556
2-(4-Benzylmorpholin-2-yl)-2-[2-(2-chloro-6-fluorophenyl)phenyl]ethanol
CID 69525438
[1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-3-hydroxypiperidin-2-yl]methanediol
CID 138632899
methyl 1-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylate
CID 138632866
2-(4-Benzylpiperazin-1-yl)-1-[5-chloro-6-(hydroxymethyl)naphthalen-2-yl]propan-1-ol
CID 58368990
4-[3-[(1-Chloronaphthalen-2-yl)methyl]piperidin-1-yl]cyclohexan-1-ol
CID 69352188
2-(4-Benzylmorpholin-2-yl)-2-[2-(2,5-dichlorophenyl)phenyl]ethanol
CID 69525561
2-(4-Benzylmorpholin-2-yl)-2-[2-(2,6-dichlorophenyl)phenyl]ethanol
CID 69525693

Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-3-ol?
The IUPAC name of 1-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-3-ol (CID 138606858) is 1-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-3-ol.
What is the SMILES notation for 1-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-3-ol?
The canonical SMILES for 1-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-3-ol is Cc1c(/C=C/c2ccc(CN3CCCC(O)C3CO)cc2Cl)cccc1-c1ccccc1.
What is the InChIKey of 1-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-3-ol?
The InChIKey is IRVPUUGDNXDUNC-CCEZHUSRSA-N. The full InChI is InChI=1S/C28H30ClNO2/c1-20-22(9-5-10-25(20)23-7-3-2-4-8-23)14-15-24-13-12-21(17-26(24)29)18-30-16-6-11-28(32)27(30)19-31/h2-5,7-10,12-15,17,27-28,31-32H,6,11,16,18-19H2,1H3/b15-14+.
What are the key properties of 1-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-3-ol?
1-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-3-ol has a molecular weight of 448.01 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-3-ol is sourced from PubChem (CID 138606858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).