CID 57077754

C28H38BF4O2 — CID 57077754

IUPAC—
SMILESCCCCCCCCc1ccc(O[B]Oc2ccc(CCCCCCCC)c(F)c2F)c(F)c1F
InChIInChI=1S/C28H38BF4O2/c1-3-5-7-9-11-13-15-21-17-19-23(27(32)25(21)30)34-29-35-24-20-18-22(26(31)28(24)33)16-14-12-10-8-6-4-2/h17-20H,3-16H2,1-2H3
InChIKeyJYCSITXWZSPECH-UHFFFAOYSA-N
MW493.41 g/mol
LogP9.04
Rot. Bonds18

About CID 57077754

CID 57077754 (PubChem CID 57077754) has the molecular formula C28H38BF4O2 and a molecular weight of 493.41 g/mol.

Molecular Properties

Compound NameCID 57077754
PubChem CID57077754
Molecular FormulaC28H38BF4O2
Molecular Weight493.41 g/mol
Exact Mass493.29
IUPAC Name—
SMILESCCCCCCCCc1ccc(O[B]Oc2ccc(CCCCCCCC)c(F)c2F)c(F)c1F
InChIInChI=1S/C28H38BF4O2/c1-3-5-7-9-11-13-15-21-17-19-23(27(32)25(21)30)34-29-35-24-20-18-22(26(31)28(24)33)16-14-12-10-8-6-4-2/h17-20H,3-16H2,1-2H3
InChIKeyJYCSITXWZSPECH-UHFFFAOYSA-N
XLogP9.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.41
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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2-decoxy-1,8-difluoro-7-octylphenanthrene
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(2,3-difluoro-4-pentylphenyl) 4-pentylbenzoate
CID 54220318
1-butyl-4-ethyl-2,3-difluorobenzene
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1-[4-(4-ethoxyphenyl)phenyl]-2,3-difluoro-4-octylbenzene
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2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
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1-[4-[(2,3-difluoro-4-pentylphenyl)methoxy]cyclohexyl]-4-ethoxy-2,3-difluorobenzene
CID 58141762
(2,3-difluoro-4-pentylphenyl) 4-octylcyclohexane-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of CID 57077754?
The IUPAC name of CID 57077754 (CID 57077754) is not available.
What is the SMILES notation for CID 57077754?
The canonical SMILES for CID 57077754 is CCCCCCCCc1ccc(O[B]Oc2ccc(CCCCCCCC)c(F)c2F)c(F)c1F.
What is the InChIKey of CID 57077754?
The InChIKey is JYCSITXWZSPECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38BF4O2/c1-3-5-7-9-11-13-15-21-17-19-23(27(32)25(21)30)34-29-35-24-20-18-22(26(31)28(24)33)16-14-12-10-8-6-4-2/h17-20H,3-16H2,1-2H3.
What are the key properties of CID 57077754?
CID 57077754 has a molecular weight of 493.41 g/mol, XLogP of 9.04, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57077754 is sourced from PubChem (CID 57077754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).