6-chloro-6,7,7-trifluoro-2-[(5-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-1H-[1,4]dioxino[2,3-f]benzimidazole

C23H17ClF3N3O4S — CID 54392122

IUPAC6-chloro-6,7,7-trifluoro-2-[(5-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-1H-[1,4]dioxino[2,3-f]benzimidazole
SMILESCOc1cnc(CSc2nc3cc4c(cc3[nH]2)OC(F)(F)C(F)(Cl)O4)cc1OCc1ccccc1
InChIInChI=1S/C23H17ClF3N3O4S/c1-31-20-10-28-14(7-17(20)32-11-13-5-3-2-4-6-13)12-35-21-29-15-8-18-19(9-16(15)30-21)34-23(26,27)22(24,25)33-18/h2-10H,11-12H2,1H3,(H,29,30)
InChIKeyVHJMKUIEUGBZMQ-UHFFFAOYSA-N
MW523.92 g/mol
LogP6.06
Rot. Bonds7

About 6-chloro-6,7,7-trifluoro-2-[(5-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-1H-[1,4]dioxino[2,3-f]benzimidazole

6-chloro-6,7,7-trifluoro-2-[(5-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-1H-[1,4]dioxino[2,3-f]benzimidazole (PubChem CID 54392122) has the molecular formula C23H17ClF3N3O4S and a molecular weight of 523.92 g/mol. Its IUPAC name is 6-chloro-6,7,7-trifluoro-2-[(5-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-1H-[1,4]dioxino[2,3-f]benzimidazole.

Molecular Properties

Compound Name6-chloro-6,7,7-trifluoro-2-[(5-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-1H-[1,4]dioxino[2,3-f]benzimidazole
PubChem CID54392122
Molecular FormulaC23H17ClF3N3O4S
Molecular Weight523.92 g/mol
Exact Mass523.06
IUPAC Name6-chloro-6,7,7-trifluoro-2-[(5-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-1H-[1,4]dioxino[2,3-f]benzimidazole
SMILESCOc1cnc(CSc2nc3cc4c(cc3[nH]2)OC(F)(F)C(F)(Cl)O4)cc1OCc1ccccc1
InChIInChI=1S/C23H17ClF3N3O4S/c1-31-20-10-28-14(7-17(20)32-11-13-5-3-2-4-6-13)12-35-21-29-15-8-18-19(9-16(15)30-21)34-23(26,27)22(24,25)33-18/h2-10H,11-12H2,1H3,(H,29,30)
InChIKeyVHJMKUIEUGBZMQ-UHFFFAOYSA-N
XLogP6.06
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.92
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-6,7,7-trifluoro-2-[(5-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-1H-[1,4]dioxino[2,3-f]benzimidazole?
The IUPAC name of 6-chloro-6,7,7-trifluoro-2-[(5-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-1H-[1,4]dioxino[2,3-f]benzimidazole (CID 54392122) is 6-chloro-6,7,7-trifluoro-2-[(5-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-1H-[1,4]dioxino[2,3-f]benzimidazole.
What is the SMILES notation for 6-chloro-6,7,7-trifluoro-2-[(5-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-1H-[1,4]dioxino[2,3-f]benzimidazole?
The canonical SMILES for 6-chloro-6,7,7-trifluoro-2-[(5-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-1H-[1,4]dioxino[2,3-f]benzimidazole is COc1cnc(CSc2nc3cc4c(cc3[nH]2)OC(F)(F)C(F)(Cl)O4)cc1OCc1ccccc1.
What is the InChIKey of 6-chloro-6,7,7-trifluoro-2-[(5-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-1H-[1,4]dioxino[2,3-f]benzimidazole?
The InChIKey is VHJMKUIEUGBZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N3O4S/c1-31-20-10-28-14(7-17(20)32-11-13-5-3-2-4-6-13)12-35-21-29-15-8-18-19(9-16(15)30-21)34-23(26,27)22(24,25)33-18/h2-10H,11-12H2,1H3,(H,29,30).
What are the key properties of 6-chloro-6,7,7-trifluoro-2-[(5-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-1H-[1,4]dioxino[2,3-f]benzimidazole?
6-chloro-6,7,7-trifluoro-2-[(5-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-1H-[1,4]dioxino[2,3-f]benzimidazole has a molecular weight of 523.92 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-6,7,7-trifluoro-2-[(5-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-1H-[1,4]dioxino[2,3-f]benzimidazole is sourced from PubChem (CID 54392122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).