CID 88998272

C25H22BF3O2 — CID 88998272

IUPAC—
SMILES[B]COc1ccc(-c2ccc(-c3ccc(C4CCC(C)CO4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C25H22BF3O2/c1-15-2-10-22(30-13-15)18-7-8-19(21(27)12-18)16-3-5-17(6-4-16)20-9-11-23(31-14-26)25(29)24(20)28/h3-9,11-12,15,22H,2,10,13-14H2,1H3
InChIKeyLNYZDGWQJAKDSO-UHFFFAOYSA-N
MW422.26 g/mol
LogP6.43
Rot. Bonds5

About CID 88998272

CID 88998272 (PubChem CID 88998272) has the molecular formula C25H22BF3O2 and a molecular weight of 422.26 g/mol.

Molecular Properties

Compound NameCID 88998272
PubChem CID88998272
Molecular FormulaC25H22BF3O2
Molecular Weight422.26 g/mol
Exact Mass422.17
IUPAC Name—
SMILES[B]COc1ccc(-c2ccc(-c3ccc(C4CCC(C)CO4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C25H22BF3O2/c1-15-2-10-22(30-13-15)18-7-8-19(21(27)12-18)16-3-5-17(6-4-16)20-9-11-23(31-14-26)25(29)24(20)28/h3-9,11-12,15,22H,2,10,13-14H2,1H3
InChIKeyLNYZDGWQJAKDSO-UHFFFAOYSA-N
XLogP6.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.26
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 89045817
CID 89045817
2-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-5-methyloxane
CID 70820693
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methyloxane
CID 58937386
2-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-3-fluorophenyl]-5-prop-1-enyloxane
CID 77344030
2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-3-fluorophenyl]ethynyl]-5-methyloxane
CID 70820798
2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-3-fluorophenyl]-5-prop-1-enyloxane
CID 77344034
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]oxane
CID 67732420
2-[4-[4-[2,3-difluoro-4-[(E)-pent-2-enoxy]phenyl]phenyl]-3-fluorophenyl]-5-pentyloxane
CID 67732465
2-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane
CID 77344047
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]oxane
CID 67732396
2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]oxetane
CID 67957771
2-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-prop-1-enyl]oxane
CID 67732287

Frequently Asked Questions

What is the IUPAC name of CID 88998272?
The IUPAC name of CID 88998272 (CID 88998272) is not available.
What is the SMILES notation for CID 88998272?
The canonical SMILES for CID 88998272 is [B]COc1ccc(-c2ccc(-c3ccc(C4CCC(C)CO4)cc3F)cc2)c(F)c1F.
What is the InChIKey of CID 88998272?
The InChIKey is LNYZDGWQJAKDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BF3O2/c1-15-2-10-22(30-13-15)18-7-8-19(21(27)12-18)16-3-5-17(6-4-16)20-9-11-23(31-14-26)25(29)24(20)28/h3-9,11-12,15,22H,2,10,13-14H2,1H3.
What are the key properties of CID 88998272?
CID 88998272 has a molecular weight of 422.26 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88998272 is sourced from PubChem (CID 88998272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).