(2,3-difluoro-4-octan-2-yloxycarbonylphenyl) 5-(4-dodecoxyphenyl)selenophene-2-carboxylate

C38H50F2O5Se — CID 101156695

IUPAC(2,3-difluoro-4-octan-2-yloxycarbonylphenyl) 5-(4-dodecoxyphenyl)selenophene-2-carboxylate
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(C)CCCCCC)c(F)c3F)[se]2)cc1
InChIInChI=1S/C38H50F2O5Se/c1-4-6-8-10-11-12-13-14-15-17-27-43-30-21-19-29(20-22-30)33-25-26-34(46-33)38(42)45-32-24-23-31(35(39)36(32)40)37(41)44-28(3)18-16-9-7-5-2/h19-26,28H,4-18,27H2,1-3H3
InChIKeyDGCUFJLDNBGPFX-UHFFFAOYSA-N
MW703.77 g/mol
LogP10.72
Rot. Bonds22

About (2,3-difluoro-4-octan-2-yloxycarbonylphenyl) 5-(4-dodecoxyphenyl)selenophene-2-carboxylate

(2,3-difluoro-4-octan-2-yloxycarbonylphenyl) 5-(4-dodecoxyphenyl)selenophene-2-carboxylate (PubChem CID 101156695) has the molecular formula C38H50F2O5Se and a molecular weight of 703.77 g/mol. Its IUPAC name is (2,3-difluoro-4-octan-2-yloxycarbonylphenyl) 5-(4-dodecoxyphenyl)selenophene-2-carboxylate.

Molecular Properties

Compound Name(2,3-difluoro-4-octan-2-yloxycarbonylphenyl) 5-(4-dodecoxyphenyl)selenophene-2-carboxylate
PubChem CID101156695
Molecular FormulaC38H50F2O5Se
Molecular Weight703.77 g/mol
Exact Mass704.28
IUPAC Name(2,3-difluoro-4-octan-2-yloxycarbonylphenyl) 5-(4-dodecoxyphenyl)selenophene-2-carboxylate
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(C)CCCCCC)c(F)c3F)[se]2)cc1
InChIInChI=1S/C38H50F2O5Se/c1-4-6-8-10-11-12-13-14-15-17-27-43-30-21-19-29(20-22-30)33-25-26-34(46-33)38(42)45-32-24-23-31(35(39)36(32)40)37(41)44-28(3)18-16-9-7-5-2/h19-26,28H,4-18,27H2,1-3H3
InChIKeyDGCUFJLDNBGPFX-UHFFFAOYSA-N
XLogP10.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.77
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (2,3-difluoro-4-octan-2-yloxycarbonylphenyl) 5-(4-dodecoxyphenyl)selenophene-2-carboxylate?
The IUPAC name of (2,3-difluoro-4-octan-2-yloxycarbonylphenyl) 5-(4-dodecoxyphenyl)selenophene-2-carboxylate (CID 101156695) is (2,3-difluoro-4-octan-2-yloxycarbonylphenyl) 5-(4-dodecoxyphenyl)selenophene-2-carboxylate.
What is the SMILES notation for (2,3-difluoro-4-octan-2-yloxycarbonylphenyl) 5-(4-dodecoxyphenyl)selenophene-2-carboxylate?
The canonical SMILES for (2,3-difluoro-4-octan-2-yloxycarbonylphenyl) 5-(4-dodecoxyphenyl)selenophene-2-carboxylate is CCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(C)CCCCCC)c(F)c3F)[se]2)cc1.
What is the InChIKey of (2,3-difluoro-4-octan-2-yloxycarbonylphenyl) 5-(4-dodecoxyphenyl)selenophene-2-carboxylate?
The InChIKey is DGCUFJLDNBGPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50F2O5Se/c1-4-6-8-10-11-12-13-14-15-17-27-43-30-21-19-29(20-22-30)33-25-26-34(46-33)38(42)45-32-24-23-31(35(39)36(32)40)37(41)44-28(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-octan-2-yloxycarbonylphenyl) 5-(4-dodecoxyphenyl)selenophene-2-carboxylate?
(2,3-difluoro-4-octan-2-yloxycarbonylphenyl) 5-(4-dodecoxyphenyl)selenophene-2-carboxylate has a molecular weight of 703.77 g/mol, XLogP of 10.72, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluoro-4-octan-2-yloxycarbonylphenyl) 5-(4-dodecoxyphenyl)selenophene-2-carboxylate is sourced from PubChem (CID 101156695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).