2-[(E)-2-[2-chloro-5-methyl-4-(piperazin-1-ylmethyl)phenyl]ethenyl]-6-phenylbenzonitrile

C27H26ClN3 — CID 170024827

IUPAC2-[(E)-2-[2-chloro-5-methyl-4-(piperazin-1-ylmethyl)phenyl]ethenyl]-6-phenylbenzonitrile
SMILESCc1cc(/C=C/c2cccc(-c3ccccc3)c2C#N)c(Cl)cc1CN1CCNCC1
InChIInChI=1S/C27H26ClN3/c1-20-16-23(27(28)17-24(20)19-31-14-12-30-13-15-31)11-10-22-8-5-9-25(26(22)18-29)21-6-3-2-4-7-21/h2-11,16-17,30H,12-15,19H2,1H3/b11-10+
InChIKeyXETMSFYTEIIUOJ-ZHACJKMWSA-N
MW427.98 g/mol
LogP5.76
Rot. Bonds5

About 2-[(E)-2-[2-chloro-5-methyl-4-(piperazin-1-ylmethyl)phenyl]ethenyl]-6-phenylbenzonitrile

2-[(E)-2-[2-chloro-5-methyl-4-(piperazin-1-ylmethyl)phenyl]ethenyl]-6-phenylbenzonitrile (PubChem CID 170024827) has the molecular formula C27H26ClN3 and a molecular weight of 427.98 g/mol. Its IUPAC name is 2-[(E)-2-[2-chloro-5-methyl-4-(piperazin-1-ylmethyl)phenyl]ethenyl]-6-phenylbenzonitrile.

Molecular Properties

Compound Name2-[(E)-2-[2-chloro-5-methyl-4-(piperazin-1-ylmethyl)phenyl]ethenyl]-6-phenylbenzonitrile
PubChem CID170024827
Molecular FormulaC27H26ClN3
Molecular Weight427.98 g/mol
Exact Mass427.18
IUPAC Name2-[(E)-2-[2-chloro-5-methyl-4-(piperazin-1-ylmethyl)phenyl]ethenyl]-6-phenylbenzonitrile
SMILESCc1cc(/C=C/c2cccc(-c3ccccc3)c2C#N)c(Cl)cc1CN1CCNCC1
InChIInChI=1S/C27H26ClN3/c1-20-16-23(27(28)17-24(20)19-31-14-12-30-13-15-31)11-10-22-8-5-9-25(26(22)18-29)21-6-3-2-4-7-21/h2-11,16-17,30H,12-15,19H2,1H3/b11-10+
InChIKeyXETMSFYTEIIUOJ-ZHACJKMWSA-N
XLogP5.76
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.98
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[2-chloro-5-methyl-4-(piperazin-1-ylmethyl)phenyl]ethenyl]-6-phenylbenzonitrile?
The IUPAC name of 2-[(E)-2-[2-chloro-5-methyl-4-(piperazin-1-ylmethyl)phenyl]ethenyl]-6-phenylbenzonitrile (CID 170024827) is 2-[(E)-2-[2-chloro-5-methyl-4-(piperazin-1-ylmethyl)phenyl]ethenyl]-6-phenylbenzonitrile.
What is the SMILES notation for 2-[(E)-2-[2-chloro-5-methyl-4-(piperazin-1-ylmethyl)phenyl]ethenyl]-6-phenylbenzonitrile?
The canonical SMILES for 2-[(E)-2-[2-chloro-5-methyl-4-(piperazin-1-ylmethyl)phenyl]ethenyl]-6-phenylbenzonitrile is Cc1cc(/C=C/c2cccc(-c3ccccc3)c2C#N)c(Cl)cc1CN1CCNCC1.
What is the InChIKey of 2-[(E)-2-[2-chloro-5-methyl-4-(piperazin-1-ylmethyl)phenyl]ethenyl]-6-phenylbenzonitrile?
The InChIKey is XETMSFYTEIIUOJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C27H26ClN3/c1-20-16-23(27(28)17-24(20)19-31-14-12-30-13-15-31)11-10-22-8-5-9-25(26(22)18-29)21-6-3-2-4-7-21/h2-11,16-17,30H,12-15,19H2,1H3/b11-10+.
What are the key properties of 2-[(E)-2-[2-chloro-5-methyl-4-(piperazin-1-ylmethyl)phenyl]ethenyl]-6-phenylbenzonitrile?
2-[(E)-2-[2-chloro-5-methyl-4-(piperazin-1-ylmethyl)phenyl]ethenyl]-6-phenylbenzonitrile has a molecular weight of 427.98 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[2-chloro-5-methyl-4-(piperazin-1-ylmethyl)phenyl]ethenyl]-6-phenylbenzonitrile is sourced from PubChem (CID 170024827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).