(3R)-1-[4-chloro-3-[[(3S,4S)-4-(naphthalen-1-yldiazenyl)-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-yl]amino]phenyl]-3-octadecylpyrrolidine-2,5-dione

C47H56Cl4N6O3 — CID 99657635

IUPAC(3R)-1-[4-chloro-3-[[(3S,4S)-4-(naphthalen-1-yldiazenyl)-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-yl]amino]phenyl]-3-octadecylpyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCCCCCC[C@@H]1CC(=O)N(c2ccc(Cl)c(N[C@H]3NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)[C@H]3/N=N/c3cccc4ccccc34)c2)C1=O
InChIInChI=1S/C47H56Cl4N6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-33-28-42(58)56(46(33)59)35-26-27-37(49)41(31-35)52-45-43(54-53-40-25-20-23-32-21-18-19-24-36(32)40)47(60)57(55-45)44-38(50)29-34(48)30-39(44)51/h18-21,23-27,29-31,33,43,45,52,55H,2-17,22,28H2,1H3/b54-53+/t33-,43+,45+/m1/s1
InChIKeyUDPQAORAMQWESB-IZXVLWJWSA-N
MW894.82 g/mol
LogP14.43
Rot. Bonds23

About (3R)-1-[4-chloro-3-[[(3S,4S)-4-(naphthalen-1-yldiazenyl)-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-yl]amino]phenyl]-3-octadecylpyrrolidine-2,5-dione

(3R)-1-[4-chloro-3-[[(3S,4S)-4-(naphthalen-1-yldiazenyl)-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-yl]amino]phenyl]-3-octadecylpyrrolidine-2,5-dione (PubChem CID 99657635) has the molecular formula C47H56Cl4N6O3 and a molecular weight of 894.82 g/mol. Its IUPAC name is (3R)-1-[4-chloro-3-[[(3S,4S)-4-(naphthalen-1-yldiazenyl)-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-yl]amino]phenyl]-3-octadecylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-[4-chloro-3-[[(3S,4S)-4-(naphthalen-1-yldiazenyl)-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-yl]amino]phenyl]-3-octadecylpyrrolidine-2,5-dione
PubChem CID99657635
Molecular FormulaC47H56Cl4N6O3
Molecular Weight894.82 g/mol
Exact Mass892.32
IUPAC Name(3R)-1-[4-chloro-3-[[(3S,4S)-4-(naphthalen-1-yldiazenyl)-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-yl]amino]phenyl]-3-octadecylpyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCCCCCC[C@@H]1CC(=O)N(c2ccc(Cl)c(N[C@H]3NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)[C@H]3/N=N/c3cccc4ccccc34)c2)C1=O
InChIInChI=1S/C47H56Cl4N6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-33-28-42(58)56(46(33)59)35-26-27-37(49)41(31-35)52-45-43(54-53-40-25-20-23-32-21-18-19-24-36(32)40)47(60)57(55-45)44-38(50)29-34(48)30-39(44)51/h18-21,23-27,29-31,33,43,45,52,55H,2-17,22,28H2,1H3/b54-53+/t33-,43+,45+/m1/s1
InChIKeyUDPQAORAMQWESB-IZXVLWJWSA-N
XLogP14.43
TPSA106.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.82
LogP ≤ 514.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-chloro-3-[[(3S,4S)-4-(naphthalen-1-yldiazenyl)-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-yl]amino]phenyl]-3-octadecylpyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-[4-chloro-3-[[(3S,4S)-4-(naphthalen-1-yldiazenyl)-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-yl]amino]phenyl]-3-octadecylpyrrolidine-2,5-dione (CID 99657635) is (3R)-1-[4-chloro-3-[[(3S,4S)-4-(naphthalen-1-yldiazenyl)-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-yl]amino]phenyl]-3-octadecylpyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-[4-chloro-3-[[(3S,4S)-4-(naphthalen-1-yldiazenyl)-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-yl]amino]phenyl]-3-octadecylpyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-[4-chloro-3-[[(3S,4S)-4-(naphthalen-1-yldiazenyl)-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-yl]amino]phenyl]-3-octadecylpyrrolidine-2,5-dione is CCCCCCCCCCCCCCCCCC[C@@H]1CC(=O)N(c2ccc(Cl)c(N[C@H]3NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)[C@H]3/N=N/c3cccc4ccccc34)c2)C1=O.
What is the InChIKey of (3R)-1-[4-chloro-3-[[(3S,4S)-4-(naphthalen-1-yldiazenyl)-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-yl]amino]phenyl]-3-octadecylpyrrolidine-2,5-dione?
The InChIKey is UDPQAORAMQWESB-IZXVLWJWSA-N. The full InChI is InChI=1S/C47H56Cl4N6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-33-28-42(58)56(46(33)59)35-26-27-37(49)41(31-35)52-45-43(54-53-40-25-20-23-32-21-18-19-24-36(32)40)47(60)57(55-45)44-38(50)29-34(48)30-39(44)51/h18-21,23-27,29-31,33,43,45,52,55H,2-17,22,28H2,1H3/b54-53+/t33-,43+,45+/m1/s1.
What are the key properties of (3R)-1-[4-chloro-3-[[(3S,4S)-4-(naphthalen-1-yldiazenyl)-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-yl]amino]phenyl]-3-octadecylpyrrolidine-2,5-dione?
(3R)-1-[4-chloro-3-[[(3S,4S)-4-(naphthalen-1-yldiazenyl)-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-yl]amino]phenyl]-3-octadecylpyrrolidine-2,5-dione has a molecular weight of 894.82 g/mol, XLogP of 14.43, 23 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-chloro-3-[[(3S,4S)-4-(naphthalen-1-yldiazenyl)-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-yl]amino]phenyl]-3-octadecylpyrrolidine-2,5-dione is sourced from PubChem (CID 99657635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).