3-[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-4,5,6,7-tetrahydro-1,2-benzoselenazole

C21H18ClNSe — CID 153406970

IUPAC3-[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-4,5,6,7-tetrahydro-1,2-benzoselenazole
SMILESClc1ccc(/C=C/c2ccccc2-c2n[se]c3c2CCCC3)cc1
InChIInChI=1S/C21H18ClNSe/c22-17-13-10-15(11-14-17)9-12-16-5-1-2-6-18(16)21-19-7-3-4-8-20(19)24-23-21/h1-2,5-6,9-14H,3-4,7-8H2/b12-9+
InChIKeyYFQINODUAFUSFB-FMIVXFBMSA-N
MW398.80 g/mol
LogP5.51
Rot. Bonds3

About 3-[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-4,5,6,7-tetrahydro-1,2-benzoselenazole

3-[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-4,5,6,7-tetrahydro-1,2-benzoselenazole (PubChem CID 153406970) has the molecular formula C21H18ClNSe and a molecular weight of 398.80 g/mol. Its IUPAC name is 3-[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-4,5,6,7-tetrahydro-1,2-benzoselenazole.

Molecular Properties

Compound Name3-[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-4,5,6,7-tetrahydro-1,2-benzoselenazole
PubChem CID153406970
Molecular FormulaC21H18ClNSe
Molecular Weight398.80 g/mol
Exact Mass399.03
IUPAC Name3-[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-4,5,6,7-tetrahydro-1,2-benzoselenazole
SMILESClc1ccc(/C=C/c2ccccc2-c2n[se]c3c2CCCC3)cc1
InChIInChI=1S/C21H18ClNSe/c22-17-13-10-15(11-14-17)9-12-16-5-1-2-6-18(16)21-19-7-3-4-8-20(19)24-23-21/h1-2,5-6,9-14H,3-4,7-8H2/b12-9+
InChIKeyYFQINODUAFUSFB-FMIVXFBMSA-N
XLogP5.51
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.80
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-4,5,6,7-tetrahydro-1,2-benzoselenazole?
The IUPAC name of 3-[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-4,5,6,7-tetrahydro-1,2-benzoselenazole (CID 153406970) is 3-[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-4,5,6,7-tetrahydro-1,2-benzoselenazole.
What is the SMILES notation for 3-[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-4,5,6,7-tetrahydro-1,2-benzoselenazole?
The canonical SMILES for 3-[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-4,5,6,7-tetrahydro-1,2-benzoselenazole is Clc1ccc(/C=C/c2ccccc2-c2n[se]c3c2CCCC3)cc1.
What is the InChIKey of 3-[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-4,5,6,7-tetrahydro-1,2-benzoselenazole?
The InChIKey is YFQINODUAFUSFB-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H18ClNSe/c22-17-13-10-15(11-14-17)9-12-16-5-1-2-6-18(16)21-19-7-3-4-8-20(19)24-23-21/h1-2,5-6,9-14H,3-4,7-8H2/b12-9+.
What are the key properties of 3-[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-4,5,6,7-tetrahydro-1,2-benzoselenazole?
3-[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-4,5,6,7-tetrahydro-1,2-benzoselenazole has a molecular weight of 398.80 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-4,5,6,7-tetrahydro-1,2-benzoselenazole is sourced from PubChem (CID 153406970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).