CID 88998380

C28H25BF4O3 — CID 88998380

IUPAC—
SMILES[B]COc1ccc(-c2ccc(-c3ccc(C4OCC(CC/C=C/C)CO4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C28H25BF4O3/c1-2-3-4-5-17-14-34-28(35-15-17)22-11-10-20(24(30)26(22)32)18-6-8-19(9-7-18)21-12-13-23(36-16-29)27(33)25(21)31/h2-3,6-13,17,28H,4-5,14-16H2,1H3/b3-2+
InChIKeyYINDCKDVQCUJCB-NSCUHMNNSA-N
MW496.31 g/mol
LogP7.10
Rot. Bonds8

About CID 88998380

CID 88998380 (PubChem CID 88998380) has the molecular formula C28H25BF4O3 and a molecular weight of 496.31 g/mol.

Molecular Properties

Compound NameCID 88998380
PubChem CID88998380
Molecular FormulaC28H25BF4O3
Molecular Weight496.31 g/mol
Exact Mass496.18
IUPAC Name—
SMILES[B]COc1ccc(-c2ccc(-c3ccc(C4OCC(CC/C=C/C)CO4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C28H25BF4O3/c1-2-3-4-5-17-14-34-28(35-15-17)22-11-10-20(24(30)26(22)32)18-6-8-19(9-7-18)21-12-13-23(36-16-29)27(33)25(21)31/h2-3,6-13,17,28H,4-5,14-16H2,1H3/b3-2+
InChIKeyYINDCKDVQCUJCB-NSCUHMNNSA-N
XLogP7.10
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.31
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 67734972
2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluorophenyl]-5-pent-3-enyl-1,3-dioxane
CID 77344786
2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 67735501
2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 67734984
2-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 67735492
1-[4-[2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 67730875
2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 67734651
2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 67734960
2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]phenyl]-5-[(E)-pent-3-enyl]oxane
CID 58021328
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane
CID 67735532
5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluorophenyl]-2-pent-3-enyl-1,3-dioxane
CID 77345297
1-[4-[2,3-difluoro-4-(4-pent-3-enylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-pentoxybenzene
CID 77343618

Frequently Asked Questions

What is the IUPAC name of CID 88998380?
The IUPAC name of CID 88998380 (CID 88998380) is not available.
What is the SMILES notation for CID 88998380?
The canonical SMILES for CID 88998380 is [B]COc1ccc(-c2ccc(-c3ccc(C4OCC(CC/C=C/C)CO4)c(F)c3F)cc2)c(F)c1F.
What is the InChIKey of CID 88998380?
The InChIKey is YINDCKDVQCUJCB-NSCUHMNNSA-N. The full InChI is InChI=1S/C28H25BF4O3/c1-2-3-4-5-17-14-34-28(35-15-17)22-11-10-20(24(30)26(22)32)18-6-8-19(9-7-18)21-12-13-23(36-16-29)27(33)25(21)31/h2-3,6-13,17,28H,4-5,14-16H2,1H3/b3-2+.
What are the key properties of CID 88998380?
CID 88998380 has a molecular weight of 496.31 g/mol, XLogP of 7.10, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88998380 is sourced from PubChem (CID 88998380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).