(3R)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one

C22H21ClN2O2Se — CID 56678502

IUPAC(3R)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one
SMILESCOc1ccc(C(=O)C[C@@H](c2ccc(Cl)cc2)[C@@H]2CCCc3[se]nnc32)cc1
InChIInChI=1S/C22H21ClN2O2Se/c1-27-17-11-7-15(8-12-17)20(26)13-19(14-5-9-16(23)10-6-14)18-3-2-4-21-22(18)24-25-28-21/h5-12,18-19H,2-4,13H2,1H3/t18-,19-/m0/s1
InChIKeyJSTIAVUVAFPQKP-OALUTQOASA-N
MW459.84 g/mol
LogP4.67
Rot. Bonds6

About (3R)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one

(3R)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one (PubChem CID 56678502) has the molecular formula C22H21ClN2O2Se and a molecular weight of 459.84 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one
PubChem CID56678502
Molecular FormulaC22H21ClN2O2Se
Molecular Weight459.84 g/mol
Exact Mass460.05
IUPAC Name(3R)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one
SMILESCOc1ccc(C(=O)C[C@@H](c2ccc(Cl)cc2)[C@@H]2CCCc3[se]nnc32)cc1
InChIInChI=1S/C22H21ClN2O2Se/c1-27-17-11-7-15(8-12-17)20(26)13-19(14-5-9-16(23)10-6-14)18-3-2-4-21-22(18)24-25-28-21/h5-12,18-19H,2-4,13H2,1H3/t18-,19-/m0/s1
InChIKeyJSTIAVUVAFPQKP-OALUTQOASA-N
XLogP4.67
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.84
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one?
The IUPAC name of (3R)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one (CID 56678502) is (3R)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one is COc1ccc(C(=O)C[C@@H](c2ccc(Cl)cc2)[C@@H]2CCCc3[se]nnc32)cc1.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one?
The InChIKey is JSTIAVUVAFPQKP-OALUTQOASA-N. The full InChI is InChI=1S/C22H21ClN2O2Se/c1-27-17-11-7-15(8-12-17)20(26)13-19(14-5-9-16(23)10-6-14)18-3-2-4-21-22(18)24-25-28-21/h5-12,18-19H,2-4,13H2,1H3/t18-,19-/m0/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one?
(3R)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one has a molecular weight of 459.84 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one is sourced from PubChem (CID 56678502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).