bis[2-[4-(4-cyanophenyl)phenoxy]ethyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C39H32N2O6 — CID 11828288

IUPACbis[2-[4-(4-cyanophenyl)phenoxy]ethyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESN#Cc1ccc(-c2ccc(OCCOC(=O)[C@H]3[C@H](C(=O)OCCOc4ccc(-c5ccc(C#N)cc5)cc4)[C@H]4C=C[C@@H]3C4)cc2)cc1
InChIInChI=1S/C39H32N2O6/c40-24-26-1-5-28(6-2-26)30-11-15-34(16-12-30)44-19-21-46-38(42)36-32-9-10-33(23-32)37(36)39(43)47-22-20-45-35-17-13-31(14-18-35)29-7-3-27(25-41)4-8-29/h1-18,32-33,36-37H,19-23H2/t32-,33+,36-,37-/m1/s1
InChIKeyLZLYYVMTRJQNBI-LXUJUZKLSA-N
MW624.69 g/mol
LogP6.75
Rot. Bonds12

About bis[2-[4-(4-cyanophenyl)phenoxy]ethyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

bis[2-[4-(4-cyanophenyl)phenoxy]ethyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 11828288) has the molecular formula C39H32N2O6 and a molecular weight of 624.69 g/mol. Its IUPAC name is bis[2-[4-(4-cyanophenyl)phenoxy]ethyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis[2-[4-(4-cyanophenyl)phenoxy]ethyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID11828288
Molecular FormulaC39H32N2O6
Molecular Weight624.69 g/mol
Exact Mass624.23
IUPAC Namebis[2-[4-(4-cyanophenyl)phenoxy]ethyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESN#Cc1ccc(-c2ccc(OCCOC(=O)[C@H]3[C@H](C(=O)OCCOc4ccc(-c5ccc(C#N)cc5)cc4)[C@H]4C=C[C@@H]3C4)cc2)cc1
InChIInChI=1S/C39H32N2O6/c40-24-26-1-5-28(6-2-26)30-11-15-34(16-12-30)44-19-21-46-38(42)36-32-9-10-33(23-32)37(36)39(43)47-22-20-45-35-17-13-31(14-18-35)29-7-3-27(25-41)4-8-29/h1-18,32-33,36-37H,19-23H2/t32-,33+,36-,37-/m1/s1
InChIKeyLZLYYVMTRJQNBI-LXUJUZKLSA-N
XLogP6.75
TPSA118.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.69
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis[4-[4-(4-methoxyphenyl)phenoxy]butyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102001339
2-[2-[2-[4-(4-cyanophenyl)phenoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 102215087
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
2-[4-(4-cyanophenyl)phenoxy]ethyl 4-cyano-4-methylpentanoate
CID 143609444
2-[4-[[4-(4-cyanophenyl)phenyl]methyl]phenoxy]ethyl prop-2-enoate
CID 59642173
cis-2-(4-cyanophenoxy)ethyl (1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
CID 96523818
2-[3-[4-(4-cyanophenyl)phenoxy]propyl]propanedioic acid
CID 18326855
4-[4-(4-aminobutoxy)phenyl]benzonitrile
CID 19035301
[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate
CID 162222921
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052
2-(4-cyanophenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 41151127

Frequently Asked Questions

What is the IUPAC name of bis[2-[4-(4-cyanophenyl)phenoxy]ethyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of bis[2-[4-(4-cyanophenyl)phenoxy]ethyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 11828288) is bis[2-[4-(4-cyanophenyl)phenoxy]ethyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for bis[2-[4-(4-cyanophenyl)phenoxy]ethyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for bis[2-[4-(4-cyanophenyl)phenoxy]ethyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is N#Cc1ccc(-c2ccc(OCCOC(=O)[C@H]3[C@H](C(=O)OCCOc4ccc(-c5ccc(C#N)cc5)cc4)[C@H]4C=C[C@@H]3C4)cc2)cc1.
What is the InChIKey of bis[2-[4-(4-cyanophenyl)phenoxy]ethyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is LZLYYVMTRJQNBI-LXUJUZKLSA-N. The full InChI is InChI=1S/C39H32N2O6/c40-24-26-1-5-28(6-2-26)30-11-15-34(16-12-30)44-19-21-46-38(42)36-32-9-10-33(23-32)37(36)39(43)47-22-20-45-35-17-13-31(14-18-35)29-7-3-27(25-41)4-8-29/h1-18,32-33,36-37H,19-23H2/t32-,33+,36-,37-/m1/s1.
What are the key properties of bis[2-[4-(4-cyanophenyl)phenoxy]ethyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
bis[2-[4-(4-cyanophenyl)phenoxy]ethyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 624.69 g/mol, XLogP of 6.75, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[4-(4-cyanophenyl)phenoxy]ethyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 11828288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).