methyl (3R,4S)-4-phenyl-3-phenylselanyl-3,4-dihydro-2H-chromene-6-carboxylate

C23H20O3Se — CID 132850687

IUPACmethyl (3R,4S)-4-phenyl-3-phenylselanyl-3,4-dihydro-2H-chromene-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@H](c1ccccc1)[C@@H]([Se]c1ccccc1)CO2
InChIInChI=1S/C23H20O3Se/c1-25-23(24)17-12-13-20-19(14-17)22(16-8-4-2-5-9-16)21(15-26-20)27-18-10-6-3-7-11-18/h2-14,21-22H,15H2,1H3/t21-,22-/m0/s1
InChIKeyNWFVZJMBNBXQSW-VXKWHMMOSA-N
MW423.37 g/mol
LogP3.82
Rot. Bonds4

About methyl (3R,4S)-4-phenyl-3-phenylselanyl-3,4-dihydro-2H-chromene-6-carboxylate

methyl (3R,4S)-4-phenyl-3-phenylselanyl-3,4-dihydro-2H-chromene-6-carboxylate (PubChem CID 132850687) has the molecular formula C23H20O3Se and a molecular weight of 423.37 g/mol. Its IUPAC name is methyl (3R,4S)-4-phenyl-3-phenylselanyl-3,4-dihydro-2H-chromene-6-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-4-phenyl-3-phenylselanyl-3,4-dihydro-2H-chromene-6-carboxylate
PubChem CID132850687
Molecular FormulaC23H20O3Se
Molecular Weight423.37 g/mol
Exact Mass424.06
IUPAC Namemethyl (3R,4S)-4-phenyl-3-phenylselanyl-3,4-dihydro-2H-chromene-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@H](c1ccccc1)[C@@H]([Se]c1ccccc1)CO2
InChIInChI=1S/C23H20O3Se/c1-25-23(24)17-12-13-20-19(14-17)22(16-8-4-2-5-9-16)21(15-26-20)27-18-10-6-3-7-11-18/h2-14,21-22H,15H2,1H3/t21-,22-/m0/s1
InChIKeyNWFVZJMBNBXQSW-VXKWHMMOSA-N
XLogP3.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 67595872
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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-phenyl-3-phenylselanyl-3,4-dihydro-2H-chromene-6-carboxylate?
The IUPAC name of methyl (3R,4S)-4-phenyl-3-phenylselanyl-3,4-dihydro-2H-chromene-6-carboxylate (CID 132850687) is methyl (3R,4S)-4-phenyl-3-phenylselanyl-3,4-dihydro-2H-chromene-6-carboxylate.
What is the SMILES notation for methyl (3R,4S)-4-phenyl-3-phenylselanyl-3,4-dihydro-2H-chromene-6-carboxylate?
The canonical SMILES for methyl (3R,4S)-4-phenyl-3-phenylselanyl-3,4-dihydro-2H-chromene-6-carboxylate is COC(=O)c1ccc2c(c1)[C@H](c1ccccc1)[C@@H]([Se]c1ccccc1)CO2.
What is the InChIKey of methyl (3R,4S)-4-phenyl-3-phenylselanyl-3,4-dihydro-2H-chromene-6-carboxylate?
The InChIKey is NWFVZJMBNBXQSW-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H20O3Se/c1-25-23(24)17-12-13-20-19(14-17)22(16-8-4-2-5-9-16)21(15-26-20)27-18-10-6-3-7-11-18/h2-14,21-22H,15H2,1H3/t21-,22-/m0/s1.
What are the key properties of methyl (3R,4S)-4-phenyl-3-phenylselanyl-3,4-dihydro-2H-chromene-6-carboxylate?
methyl (3R,4S)-4-phenyl-3-phenylselanyl-3,4-dihydro-2H-chromene-6-carboxylate has a molecular weight of 423.37 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-phenyl-3-phenylselanyl-3,4-dihydro-2H-chromene-6-carboxylate is sourced from PubChem (CID 132850687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).