6-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]hexane-1,3-diol

C28H32ClNO2 — CID 138632553

IUPAC6-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]hexane-1,3-diol
SMILESCc1c(/C=C/c2ccc(CNCCCC(O)CCO)cc2Cl)cccc1-c1ccccc1
InChIInChI=1S/C28H32ClNO2/c1-21-23(9-5-11-27(21)24-7-3-2-4-8-24)14-15-25-13-12-22(19-28(25)29)20-30-17-6-10-26(32)16-18-31/h2-5,7-9,11-15,19,26,30-32H,6,10,16-18,20H2,1H3/b15-14+
InChIKeyBZAUKJBSBBQYCH-CCEZHUSRSA-N
MW450.02 g/mol
LogP6.10
Rot. Bonds11

About 6-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]hexane-1,3-diol

6-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]hexane-1,3-diol (PubChem CID 138632553) has the molecular formula C28H32ClNO2 and a molecular weight of 450.02 g/mol. Its IUPAC name is 6-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]hexane-1,3-diol.

Molecular Properties

Compound Name6-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]hexane-1,3-diol
PubChem CID138632553
Molecular FormulaC28H32ClNO2
Molecular Weight450.02 g/mol
Exact Mass449.21
IUPAC Name6-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]hexane-1,3-diol
SMILESCc1c(/C=C/c2ccc(CNCCCC(O)CCO)cc2Cl)cccc1-c1ccccc1
InChIInChI=1S/C28H32ClNO2/c1-21-23(9-5-11-27(21)24-7-3-2-4-8-24)14-15-25-13-12-22(19-28(25)29)20-30-17-6-10-26(32)16-18-31/h2-5,7-9,11-15,19,26,30-32H,6,10,16-18,20H2,1H3/b15-14+
InChIKeyBZAUKJBSBBQYCH-CCEZHUSRSA-N
XLogP6.10
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.02
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]hexane-1,3-diol?
The IUPAC name of 6-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]hexane-1,3-diol (CID 138632553) is 6-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]hexane-1,3-diol.
What is the SMILES notation for 6-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]hexane-1,3-diol?
The canonical SMILES for 6-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]hexane-1,3-diol is Cc1c(/C=C/c2ccc(CNCCCC(O)CCO)cc2Cl)cccc1-c1ccccc1.
What is the InChIKey of 6-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]hexane-1,3-diol?
The InChIKey is BZAUKJBSBBQYCH-CCEZHUSRSA-N. The full InChI is InChI=1S/C28H32ClNO2/c1-21-23(9-5-11-27(21)24-7-3-2-4-8-24)14-15-25-13-12-22(19-28(25)29)20-30-17-6-10-26(32)16-18-31/h2-5,7-9,11-15,19,26,30-32H,6,10,16-18,20H2,1H3/b15-14+.
What are the key properties of 6-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]hexane-1,3-diol?
6-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]hexane-1,3-diol has a molecular weight of 450.02 g/mol, XLogP of 6.10, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]hexane-1,3-diol is sourced from PubChem (CID 138632553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).