5,7-dichloro-4-(4-fluorophenoxy)quinoline;N-[2,2,2-trichloro-1-[4-(2,2,2-trichloro-1-formamidoethyl)piperazin-1-yl]ethyl]formamide

C25H22Cl8FN5O3 — CID 87140686

IUPAC5,7-dichloro-4-(4-fluorophenoxy)quinoline;N-[2,2,2-trichloro-1-[4-(2,2,2-trichloro-1-formamidoethyl)piperazin-1-yl]ethyl]formamide
SMILESFc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1.O=CNC(N1CCN(C(NC=O)C(Cl)(Cl)Cl)CC1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H8Cl2FNO.C10H14Cl6N4O2/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11;11-9(12,13)7(17-5-21)19-1-2-20(4-3-19)8(18-6-22)10(14,15)16/h1-8H;5-8H,1-4H2,(H,17,21)(H,18,22)
InChIKeyWBTZEEXNUQYJOY-UHFFFAOYSA-N
MW743.11 g/mol
LogP6.96
Rot. Bonds8

About 5,7-dichloro-4-(4-fluorophenoxy)quinoline;N-[2,2,2-trichloro-1-[4-(2,2,2-trichloro-1-formamidoethyl)piperazin-1-yl]ethyl]formamide

5,7-dichloro-4-(4-fluorophenoxy)quinoline;N-[2,2,2-trichloro-1-[4-(2,2,2-trichloro-1-formamidoethyl)piperazin-1-yl]ethyl]formamide (PubChem CID 87140686) has the molecular formula C25H22Cl8FN5O3 and a molecular weight of 743.11 g/mol. Its IUPAC name is 5,7-dichloro-4-(4-fluorophenoxy)quinoline;N-[2,2,2-trichloro-1-[4-(2,2,2-trichloro-1-formamidoethyl)piperazin-1-yl]ethyl]formamide.

Molecular Properties

Compound Name5,7-dichloro-4-(4-fluorophenoxy)quinoline;N-[2,2,2-trichloro-1-[4-(2,2,2-trichloro-1-formamidoethyl)piperazin-1-yl]ethyl]formamide
PubChem CID87140686
Molecular FormulaC25H22Cl8FN5O3
Molecular Weight743.11 g/mol
Exact Mass738.92
IUPAC Name5,7-dichloro-4-(4-fluorophenoxy)quinoline;N-[2,2,2-trichloro-1-[4-(2,2,2-trichloro-1-formamidoethyl)piperazin-1-yl]ethyl]formamide
SMILESFc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1.O=CNC(N1CCN(C(NC=O)C(Cl)(Cl)Cl)CC1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H8Cl2FNO.C10H14Cl6N4O2/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11;11-9(12,13)7(17-5-21)19-1-2-20(4-3-19)8(18-6-22)10(14,15)16/h1-8H;5-8H,1-4H2,(H,17,21)(H,18,22)
InChIKeyWBTZEEXNUQYJOY-UHFFFAOYSA-N
XLogP6.96
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.11
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-4-(4-fluorophenoxy)quinoline;N-[2,2,2-trichloro-1-[4-(2,2,2-trichloro-1-formamidoethyl)piperazin-1-yl]ethyl]formamide?
The IUPAC name of 5,7-dichloro-4-(4-fluorophenoxy)quinoline;N-[2,2,2-trichloro-1-[4-(2,2,2-trichloro-1-formamidoethyl)piperazin-1-yl]ethyl]formamide (CID 87140686) is 5,7-dichloro-4-(4-fluorophenoxy)quinoline;N-[2,2,2-trichloro-1-[4-(2,2,2-trichloro-1-formamidoethyl)piperazin-1-yl]ethyl]formamide.
What is the SMILES notation for 5,7-dichloro-4-(4-fluorophenoxy)quinoline;N-[2,2,2-trichloro-1-[4-(2,2,2-trichloro-1-formamidoethyl)piperazin-1-yl]ethyl]formamide?
The canonical SMILES for 5,7-dichloro-4-(4-fluorophenoxy)quinoline;N-[2,2,2-trichloro-1-[4-(2,2,2-trichloro-1-formamidoethyl)piperazin-1-yl]ethyl]formamide is Fc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1.O=CNC(N1CCN(C(NC=O)C(Cl)(Cl)Cl)CC1)C(Cl)(Cl)Cl.
What is the InChIKey of 5,7-dichloro-4-(4-fluorophenoxy)quinoline;N-[2,2,2-trichloro-1-[4-(2,2,2-trichloro-1-formamidoethyl)piperazin-1-yl]ethyl]formamide?
The InChIKey is WBTZEEXNUQYJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2FNO.C10H14Cl6N4O2/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11;11-9(12,13)7(17-5-21)19-1-2-20(4-3-19)8(18-6-22)10(14,15)16/h1-8H;5-8H,1-4H2,(H,17,21)(H,18,22).
What are the key properties of 5,7-dichloro-4-(4-fluorophenoxy)quinoline;N-[2,2,2-trichloro-1-[4-(2,2,2-trichloro-1-formamidoethyl)piperazin-1-yl]ethyl]formamide?
5,7-dichloro-4-(4-fluorophenoxy)quinoline;N-[2,2,2-trichloro-1-[4-(2,2,2-trichloro-1-formamidoethyl)piperazin-1-yl]ethyl]formamide has a molecular weight of 743.11 g/mol, XLogP of 6.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-4-(4-fluorophenoxy)quinoline;N-[2,2,2-trichloro-1-[4-(2,2,2-trichloro-1-formamidoethyl)piperazin-1-yl]ethyl]formamide is sourced from PubChem (CID 87140686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).