(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(4S)-7-isocyano-3,4-dihydro-2H-chromen-4-yl]piperazine

C26H22Cl3N3O — CID 59261764

IUPAC(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(4S)-7-isocyano-3,4-dihydro-2H-chromen-4-yl]piperazine
SMILES[C-]#[N+]c1ccc2c(c1)OCC[C@@H]2N1CCN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C26H22Cl3N3O/c1-30-20-7-8-21-23(10-13-33-26(21)15-20)31-11-12-32(24-9-6-19(28)14-22(24)29)25(16-31)17-2-4-18(27)5-3-17/h2-9,14-15,23,25H,10-13,16H2/t23-,25-/m0/s1
InChIKeyJCIVWTCYGPTTJV-ZCYQVOJMSA-N
MW498.84 g/mol
LogP7.58
Rot. Bonds3

About (2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(4S)-7-isocyano-3,4-dihydro-2H-chromen-4-yl]piperazine

(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(4S)-7-isocyano-3,4-dihydro-2H-chromen-4-yl]piperazine (PubChem CID 59261764) has the molecular formula C26H22Cl3N3O and a molecular weight of 498.84 g/mol. Its IUPAC name is (2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(4S)-7-isocyano-3,4-dihydro-2H-chromen-4-yl]piperazine.

Molecular Properties

Compound Name(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(4S)-7-isocyano-3,4-dihydro-2H-chromen-4-yl]piperazine
PubChem CID59261764
Molecular FormulaC26H22Cl3N3O
Molecular Weight498.84 g/mol
Exact Mass497.08
IUPAC Name(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(4S)-7-isocyano-3,4-dihydro-2H-chromen-4-yl]piperazine
SMILES[C-]#[N+]c1ccc2c(c1)OCC[C@@H]2N1CCN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C26H22Cl3N3O/c1-30-20-7-8-21-23(10-13-33-26(21)15-20)31-11-12-32(24-9-6-19(28)14-22(24)29)25(16-31)17-2-4-18(27)5-3-17/h2-9,14-15,23,25H,10-13,16H2/t23-,25-/m0/s1
InChIKeyJCIVWTCYGPTTJV-ZCYQVOJMSA-N
XLogP7.58
TPSA20.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.84
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(4S)-7-isocyano-3,4-dihydro-2H-chromen-4-yl]piperazine?
The IUPAC name of (2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(4S)-7-isocyano-3,4-dihydro-2H-chromen-4-yl]piperazine (CID 59261764) is (2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(4S)-7-isocyano-3,4-dihydro-2H-chromen-4-yl]piperazine.
What is the SMILES notation for (2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(4S)-7-isocyano-3,4-dihydro-2H-chromen-4-yl]piperazine?
The canonical SMILES for (2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(4S)-7-isocyano-3,4-dihydro-2H-chromen-4-yl]piperazine is [C-]#[N+]c1ccc2c(c1)OCC[C@@H]2N1CCN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)C1.
What is the InChIKey of (2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(4S)-7-isocyano-3,4-dihydro-2H-chromen-4-yl]piperazine?
The InChIKey is JCIVWTCYGPTTJV-ZCYQVOJMSA-N. The full InChI is InChI=1S/C26H22Cl3N3O/c1-30-20-7-8-21-23(10-13-33-26(21)15-20)31-11-12-32(24-9-6-19(28)14-22(24)29)25(16-31)17-2-4-18(27)5-3-17/h2-9,14-15,23,25H,10-13,16H2/t23-,25-/m0/s1.
What are the key properties of (2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(4S)-7-isocyano-3,4-dihydro-2H-chromen-4-yl]piperazine?
(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(4S)-7-isocyano-3,4-dihydro-2H-chromen-4-yl]piperazine has a molecular weight of 498.84 g/mol, XLogP of 7.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(4S)-7-isocyano-3,4-dihydro-2H-chromen-4-yl]piperazine is sourced from PubChem (CID 59261764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).