5-chloro-6-fluoro-1'-pentylspiro[2H-1-benzofuran-3,4'-3H-2,1-benzoxazine]

C20H21ClFNO2 — CID 89079693

IUPAC5-chloro-6-fluoro-1'-pentylspiro[2H-1-benzofuran-3,4'-3H-2,1-benzoxazine]
SMILESCCCCCN1OCC2(COc3cc(F)c(Cl)cc32)c2ccccc21
InChIInChI=1S/C20H21ClFNO2/c1-2-3-6-9-23-18-8-5-4-7-14(18)20(13-25-23)12-24-19-11-17(22)16(21)10-15(19)20/h4-5,7-8,10-11H,2-3,6,9,12-13H2,1H3
InChIKeyINYQLLCSZWNKRG-UHFFFAOYSA-N
MW361.84 g/mol
LogP5.10
Rot. Bonds4

About 5-chloro-6-fluoro-1'-pentylspiro[2H-1-benzofuran-3,4'-3H-2,1-benzoxazine]

5-chloro-6-fluoro-1'-pentylspiro[2H-1-benzofuran-3,4'-3H-2,1-benzoxazine] (PubChem CID 89079693) has the molecular formula C20H21ClFNO2 and a molecular weight of 361.84 g/mol. Its IUPAC name is 5-chloro-6-fluoro-1'-pentylspiro[2H-1-benzofuran-3,4'-3H-2,1-benzoxazine].

Molecular Properties

Compound Name5-chloro-6-fluoro-1'-pentylspiro[2H-1-benzofuran-3,4'-3H-2,1-benzoxazine]
PubChem CID89079693
Molecular FormulaC20H21ClFNO2
Molecular Weight361.84 g/mol
Exact Mass361.12
IUPAC Name5-chloro-6-fluoro-1'-pentylspiro[2H-1-benzofuran-3,4'-3H-2,1-benzoxazine]
SMILESCCCCCN1OCC2(COc3cc(F)c(Cl)cc32)c2ccccc21
InChIInChI=1S/C20H21ClFNO2/c1-2-3-6-9-23-18-8-5-4-7-14(18)20(13-25-23)12-24-19-11-17(22)16(21)10-15(19)20/h4-5,7-8,10-11H,2-3,6,9,12-13H2,1H3
InChIKeyINYQLLCSZWNKRG-UHFFFAOYSA-N
XLogP5.10
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.84
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-fluoro-1'-pentylspiro[2H-1-benzofuran-3,4'-3H-2,1-benzoxazine]?
The IUPAC name of 5-chloro-6-fluoro-1'-pentylspiro[2H-1-benzofuran-3,4'-3H-2,1-benzoxazine] (CID 89079693) is 5-chloro-6-fluoro-1'-pentylspiro[2H-1-benzofuran-3,4'-3H-2,1-benzoxazine].
What is the SMILES notation for 5-chloro-6-fluoro-1'-pentylspiro[2H-1-benzofuran-3,4'-3H-2,1-benzoxazine]?
The canonical SMILES for 5-chloro-6-fluoro-1'-pentylspiro[2H-1-benzofuran-3,4'-3H-2,1-benzoxazine] is CCCCCN1OCC2(COc3cc(F)c(Cl)cc32)c2ccccc21.
What is the InChIKey of 5-chloro-6-fluoro-1'-pentylspiro[2H-1-benzofuran-3,4'-3H-2,1-benzoxazine]?
The InChIKey is INYQLLCSZWNKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFNO2/c1-2-3-6-9-23-18-8-5-4-7-14(18)20(13-25-23)12-24-19-11-17(22)16(21)10-15(19)20/h4-5,7-8,10-11H,2-3,6,9,12-13H2,1H3.
What are the key properties of 5-chloro-6-fluoro-1'-pentylspiro[2H-1-benzofuran-3,4'-3H-2,1-benzoxazine]?
5-chloro-6-fluoro-1'-pentylspiro[2H-1-benzofuran-3,4'-3H-2,1-benzoxazine] has a molecular weight of 361.84 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-1'-pentylspiro[2H-1-benzofuran-3,4'-3H-2,1-benzoxazine] is sourced from PubChem (CID 89079693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).