[2,3-difluoro-4-(2-methyloctanoyl)phenyl] 5-(4-dodecoxyphenyl)selenophene-2-carboxylate

C38H50F2O4Se — CID 102229608

IUPAC[2,3-difluoro-4-(2-methyloctanoyl)phenyl] 5-(4-dodecoxyphenyl)selenophene-2-carboxylate
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)C(C)CCCCCC)c(F)c3F)[se]2)cc1
InChIInChI=1S/C38H50F2O4Se/c1-4-6-8-10-11-12-13-14-15-17-27-43-30-21-19-29(20-22-30)33-25-26-34(45-33)38(42)44-32-24-23-31(35(39)36(32)40)37(41)28(3)18-16-9-7-5-2/h19-26,28H,4-18,27H2,1-3H3
InChIKeyVSSGGPQBDRVJAJ-UHFFFAOYSA-N
MW687.77 g/mol
LogP11.00
Rot. Bonds22

About [2,3-difluoro-4-(2-methyloctanoyl)phenyl] 5-(4-dodecoxyphenyl)selenophene-2-carboxylate

[2,3-difluoro-4-(2-methyloctanoyl)phenyl] 5-(4-dodecoxyphenyl)selenophene-2-carboxylate (PubChem CID 102229608) has the molecular formula C38H50F2O4Se and a molecular weight of 687.77 g/mol. Its IUPAC name is [2,3-difluoro-4-(2-methyloctanoyl)phenyl] 5-(4-dodecoxyphenyl)selenophene-2-carboxylate.

Molecular Properties

Compound Name[2,3-difluoro-4-(2-methyloctanoyl)phenyl] 5-(4-dodecoxyphenyl)selenophene-2-carboxylate
PubChem CID102229608
Molecular FormulaC38H50F2O4Se
Molecular Weight687.77 g/mol
Exact Mass688.28
IUPAC Name[2,3-difluoro-4-(2-methyloctanoyl)phenyl] 5-(4-dodecoxyphenyl)selenophene-2-carboxylate
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)C(C)CCCCCC)c(F)c3F)[se]2)cc1
InChIInChI=1S/C38H50F2O4Se/c1-4-6-8-10-11-12-13-14-15-17-27-43-30-21-19-29(20-22-30)33-25-26-34(45-33)38(42)44-32-24-23-31(35(39)36(32)40)37(41)28(3)18-16-9-7-5-2/h19-26,28H,4-18,27H2,1-3H3
InChIKeyVSSGGPQBDRVJAJ-UHFFFAOYSA-N
XLogP11.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.77
LogP ≤ 511.00
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,3-difluoro-4-octan-2-yloxycarbonylphenyl) 5-(4-dodecoxyphenyl)selenophene-2-carboxylate
CID 101156695
(2,3-difluoro-4-heptoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 14495670
(2,3-difluoro-4-heptoxyphenyl) 4-hexoxybenzoate
CID 19103799
[(2S)-octan-2-yl] 5-[4-(4-dodecoxyphenyl)benzoyl]oxy-2,3,4-trifluorobenzoate
CID 101153379
[4-(1-ethoxy-1-oxopropan-2-yl)oxy-2,3-difluorophenyl] 4-(4-heptoxyphenyl)benzoate
CID 14512171
[2,3-difluoro-4-(4-hexoxyphenyl)phenyl] 1,1,1-trifluoroheptan-2-yl carbonate
CID 88597293
(2,3-difluoro-4-pentylphenyl) 4-(4-nonoxyphenyl)benzoate
CID 54355372
(2,3-difluoro-4-propylphenyl) 4-(4-undecoxyphenyl)benzoate
CID 54041390
(4-ethyl-2,3-difluorophenyl) 4-octoxybenzoate
CID 54186196
(4-cyano-2,3-difluorophenyl) 4-(4-octoxyphenyl)benzoate
CID 23051967
[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 2,3-difluoro-4-[5-(2,2,3,3,4,4,4-heptafluorobutoxy)pentoxy]benzoate
CID 102037735
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 2,3-difluoro-4-octoxybenzoate
CID 101009534

Frequently Asked Questions

What is the IUPAC name of [2,3-difluoro-4-(2-methyloctanoyl)phenyl] 5-(4-dodecoxyphenyl)selenophene-2-carboxylate?
The IUPAC name of [2,3-difluoro-4-(2-methyloctanoyl)phenyl] 5-(4-dodecoxyphenyl)selenophene-2-carboxylate (CID 102229608) is [2,3-difluoro-4-(2-methyloctanoyl)phenyl] 5-(4-dodecoxyphenyl)selenophene-2-carboxylate.
What is the SMILES notation for [2,3-difluoro-4-(2-methyloctanoyl)phenyl] 5-(4-dodecoxyphenyl)selenophene-2-carboxylate?
The canonical SMILES for [2,3-difluoro-4-(2-methyloctanoyl)phenyl] 5-(4-dodecoxyphenyl)selenophene-2-carboxylate is CCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)C(C)CCCCCC)c(F)c3F)[se]2)cc1.
What is the InChIKey of [2,3-difluoro-4-(2-methyloctanoyl)phenyl] 5-(4-dodecoxyphenyl)selenophene-2-carboxylate?
The InChIKey is VSSGGPQBDRVJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50F2O4Se/c1-4-6-8-10-11-12-13-14-15-17-27-43-30-21-19-29(20-22-30)33-25-26-34(45-33)38(42)44-32-24-23-31(35(39)36(32)40)37(41)28(3)18-16-9-7-5-2/h19-26,28H,4-18,27H2,1-3H3.
What are the key properties of [2,3-difluoro-4-(2-methyloctanoyl)phenyl] 5-(4-dodecoxyphenyl)selenophene-2-carboxylate?
[2,3-difluoro-4-(2-methyloctanoyl)phenyl] 5-(4-dodecoxyphenyl)selenophene-2-carboxylate has a molecular weight of 687.77 g/mol, XLogP of 11.00, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-difluoro-4-(2-methyloctanoyl)phenyl] 5-(4-dodecoxyphenyl)selenophene-2-carboxylate is sourced from PubChem (CID 102229608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).