(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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Related Compounds

[2,3-difluoro-4-(2-methyloctanoyl)phenyl] 5-(4-dodecoxyphenyl)selenophene-2-carboxylate
CID 102229608
[(2S)-octan-2-yl] 5-[4-(4-dodecoxyphenyl)benzoyl]oxy-2,3,4-trifluorobenzoate
CID 101153379
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 2,3-difluoro-4-octoxybenzoate
CID 101009534
[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
[(2R)-octan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 100918551
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
[(2R)-5-methylhexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 54456207
octan-2-yl 2-fluoro-4-[4-(4-undecoxybenzoyl)oxybenzoyl]oxybenzoate
CID 101348960
hexan-2-yl 2-[4-(4-tetradecoxyphenyl)benzoyl]oxybenzoate
CID 18950140
[(2S)-octan-2-yl] 2-fluoro-4-[(E)-3-(4-nonoxyphenyl)prop-2-enoyl]oxybenzoate
CID 101206821
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616

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).