CID 57052705

C28H40BF2O4 — CID 57052705

IUPAC—
SMILESCCCCCCCCOc1ccc(O[B]Oc2ccc(OCCCCCCCC)c(F)c2)cc1F
InChIInChI=1S/C28H40BF2O4/c1-3-5-7-9-11-13-19-32-27-17-15-23(21-25(27)30)34-29-35-24-16-18-28(26(31)22-24)33-20-14-12-10-8-6-4-2/h15-18,21-22H,3-14,19-20H2,1-2H3
InChIKeyGUSKPICCGDLKLY-UHFFFAOYSA-N
MW489.43 g/mol
LogP8.44
Rot. Bonds20

About CID 57052705

CID 57052705 (PubChem CID 57052705) has the molecular formula C28H40BF2O4 and a molecular weight of 489.43 g/mol.

Molecular Properties

Compound NameCID 57052705
PubChem CID57052705
Molecular FormulaC28H40BF2O4
Molecular Weight489.43 g/mol
Exact Mass489.30
IUPAC Name—
SMILESCCCCCCCCOc1ccc(O[B]Oc2ccc(OCCCCCCCC)c(F)c2)cc1F
InChIInChI=1S/C28H40BF2O4/c1-3-5-7-9-11-13-19-32-27-17-15-23(21-25(27)30)34-29-35-24-16-18-28(26(31)22-24)33-20-14-12-10-8-6-4-2/h15-18,21-22H,3-14,19-20H2,1-2H3
InChIKeyGUSKPICCGDLKLY-UHFFFAOYSA-N
XLogP8.44
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.43
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
CID 88595179
(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate
CID 54470472
3-fluoro-4-nonoxybenzonitrile
CID 107670423
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
(3-fluoro-4-octoxyphenyl) 4-ethoxybenzoate
CID 54114159
2-fluoro-4-hexoxy-1-methylbenzene
CID 58718900
CID 88897774
CID 88897774
CID 70331548
CID 70331548
(3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57211549
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838

Frequently Asked Questions

What is the IUPAC name of CID 57052705?
The IUPAC name of CID 57052705 (CID 57052705) is not available.
What is the SMILES notation for CID 57052705?
The canonical SMILES for CID 57052705 is CCCCCCCCOc1ccc(O[B]Oc2ccc(OCCCCCCCC)c(F)c2)cc1F.
What is the InChIKey of CID 57052705?
The InChIKey is GUSKPICCGDLKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40BF2O4/c1-3-5-7-9-11-13-19-32-27-17-15-23(21-25(27)30)34-29-35-24-16-18-28(26(31)22-24)33-20-14-12-10-8-6-4-2/h15-18,21-22H,3-14,19-20H2,1-2H3.
What are the key properties of CID 57052705?
CID 57052705 has a molecular weight of 489.43 g/mol, XLogP of 8.44, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57052705 is sourced from PubChem (CID 57052705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).