bis(3-pyrazin-2-ylpropyl 5-[2-chloro-4-(trifluoromethyl)phenyl]-2-nitrobenzoate);hydrate

C42H32Cl2F6N6O9 — CID 88778438

IUPACbis(3-pyrazin-2-ylpropyl 5-[2-chloro-4-(trifluoromethyl)phenyl]-2-nitrobenzoate);hydrate
SMILESO.O=C(OCCCc1cnccn1)c1cc(-c2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].O=C(OCCCc1cnccn1)c1cc(-c2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/2C21H15ClF3N3O4.H2O/c2*22-18-11-14(21(23,24)25)4-5-16(18)13-3-6-19(28(30)31)17(10-13)20(29)32-9-1-2-15-12-26-7-8-27-15;/h2*3-8,10-12H,1-2,9H2;1H2
InChIKeyMMQCKPGUZXRLFY-UHFFFAOYSA-N
MW949.64 g/mol
LogP10.20
Rot. Bonds14

About bis(3-pyrazin-2-ylpropyl 5-[2-chloro-4-(trifluoromethyl)phenyl]-2-nitrobenzoate);hydrate

bis(3-pyrazin-2-ylpropyl 5-[2-chloro-4-(trifluoromethyl)phenyl]-2-nitrobenzoate);hydrate (PubChem CID 88778438) has the molecular formula C42H32Cl2F6N6O9 and a molecular weight of 949.64 g/mol. Its IUPAC name is bis(3-pyrazin-2-ylpropyl 5-[2-chloro-4-(trifluoromethyl)phenyl]-2-nitrobenzoate);hydrate.

Molecular Properties

Compound Namebis(3-pyrazin-2-ylpropyl 5-[2-chloro-4-(trifluoromethyl)phenyl]-2-nitrobenzoate);hydrate
PubChem CID88778438
Molecular FormulaC42H32Cl2F6N6O9
Molecular Weight949.64 g/mol
Exact Mass948.15
IUPAC Namebis(3-pyrazin-2-ylpropyl 5-[2-chloro-4-(trifluoromethyl)phenyl]-2-nitrobenzoate);hydrate
SMILESO.O=C(OCCCc1cnccn1)c1cc(-c2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].O=C(OCCCc1cnccn1)c1cc(-c2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/2C21H15ClF3N3O4.H2O/c2*22-18-11-14(21(23,24)25)4-5-16(18)13-3-6-19(28(30)31)17(10-13)20(29)32-9-1-2-15-12-26-7-8-27-15;/h2*3-8,10-12H,1-2,9H2;1H2
InChIKeyMMQCKPGUZXRLFY-UHFFFAOYSA-N
XLogP10.20
TPSA221.94 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.64
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(3-pyrazin-2-ylpropyl 5-[2-chloro-4-(trifluoromethyl)phenyl]-2-nitrobenzoate);hydrate?
The IUPAC name of bis(3-pyrazin-2-ylpropyl 5-[2-chloro-4-(trifluoromethyl)phenyl]-2-nitrobenzoate);hydrate (CID 88778438) is bis(3-pyrazin-2-ylpropyl 5-[2-chloro-4-(trifluoromethyl)phenyl]-2-nitrobenzoate);hydrate.
What is the SMILES notation for bis(3-pyrazin-2-ylpropyl 5-[2-chloro-4-(trifluoromethyl)phenyl]-2-nitrobenzoate);hydrate?
The canonical SMILES for bis(3-pyrazin-2-ylpropyl 5-[2-chloro-4-(trifluoromethyl)phenyl]-2-nitrobenzoate);hydrate is O.O=C(OCCCc1cnccn1)c1cc(-c2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].O=C(OCCCc1cnccn1)c1cc(-c2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of bis(3-pyrazin-2-ylpropyl 5-[2-chloro-4-(trifluoromethyl)phenyl]-2-nitrobenzoate);hydrate?
The InChIKey is MMQCKPGUZXRLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H15ClF3N3O4.H2O/c2*22-18-11-14(21(23,24)25)4-5-16(18)13-3-6-19(28(30)31)17(10-13)20(29)32-9-1-2-15-12-26-7-8-27-15;/h2*3-8,10-12H,1-2,9H2;1H2.
What are the key properties of bis(3-pyrazin-2-ylpropyl 5-[2-chloro-4-(trifluoromethyl)phenyl]-2-nitrobenzoate);hydrate?
bis(3-pyrazin-2-ylpropyl 5-[2-chloro-4-(trifluoromethyl)phenyl]-2-nitrobenzoate);hydrate has a molecular weight of 949.64 g/mol, XLogP of 10.20, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-pyrazin-2-ylpropyl 5-[2-chloro-4-(trifluoromethyl)phenyl]-2-nitrobenzoate);hydrate is sourced from PubChem (CID 88778438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).