10-[4-[4-(11-sulfanylundecoxy)phenyl]phenoxy]decyl 4-[(E)-2-(3,4-didodecoxyphenyl)ethenyl]benzoate

C72H110O6S — CID 102197432

IUPAC10-[4-[4-(11-sulfanylundecoxy)phenyl]phenoxy]decyl 4-[(E)-2-(3,4-didodecoxyphenyl)ethenyl]benzoate
SMILESCCCCCCCCCCCCOc1ccc(/C=C/c2ccc(C(=O)OCCCCCCCCCCOc3ccc(-c4ccc(OCCCCCCCCCCCS)cc4)cc3)cc2)cc1OCCCCCCCCCCCC
InChIInChI=1S/C72H110O6S/c1-3-5-7-9-11-13-16-24-30-36-58-76-70-55-44-64(62-71(70)77-59-37-31-25-17-14-12-10-8-6-4-2)41-40-63-42-45-67(46-43-63)72(73)78-60-38-32-26-20-19-23-29-35-57-75-69-53-49-66(50-54-69)65-47-51-68(52-48-65)74-56-34-28-22-18-15-21-27-33-39-61-79/h40-55,62,79H,3-39,56-61H2,1-2H3/b41-40+
InChIKeyQOIVLZNWKVZBAK-CDJCAARLSA-N
MW1103.73 g/mol
LogP22.30
Rot. Bonds52

About 10-[4-[4-(11-sulfanylundecoxy)phenyl]phenoxy]decyl 4-[(E)-2-(3,4-didodecoxyphenyl)ethenyl]benzoate

10-[4-[4-(11-sulfanylundecoxy)phenyl]phenoxy]decyl 4-[(E)-2-(3,4-didodecoxyphenyl)ethenyl]benzoate (PubChem CID 102197432) has the molecular formula C72H110O6S and a molecular weight of 1103.73 g/mol. Its IUPAC name is 10-[4-[4-(11-sulfanylundecoxy)phenyl]phenoxy]decyl 4-[(E)-2-(3,4-didodecoxyphenyl)ethenyl]benzoate.

Molecular Properties

Compound Name10-[4-[4-(11-sulfanylundecoxy)phenyl]phenoxy]decyl 4-[(E)-2-(3,4-didodecoxyphenyl)ethenyl]benzoate
PubChem CID102197432
Molecular FormulaC72H110O6S
Molecular Weight1103.73 g/mol
Exact Mass1102.80
IUPAC Name10-[4-[4-(11-sulfanylundecoxy)phenyl]phenoxy]decyl 4-[(E)-2-(3,4-didodecoxyphenyl)ethenyl]benzoate
SMILESCCCCCCCCCCCCOc1ccc(/C=C/c2ccc(C(=O)OCCCCCCCCCCOc3ccc(-c4ccc(OCCCCCCCCCCCS)cc4)cc3)cc2)cc1OCCCCCCCCCCCC
InChIInChI=1S/C72H110O6S/c1-3-5-7-9-11-13-16-24-30-36-58-76-70-55-44-64(62-71(70)77-59-37-31-25-17-14-12-10-8-6-4-2)41-40-63-42-45-67(46-43-63)72(73)78-60-38-32-26-20-19-23-29-35-57-75-69-53-49-66(50-54-69)65-47-51-68(52-48-65)74-56-34-28-22-18-15-21-27-33-39-61-79/h40-55,62,79H,3-39,56-61H2,1-2H3/b41-40+
InChIKeyQOIVLZNWKVZBAK-CDJCAARLSA-N
XLogP22.30
TPSA63.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds52
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001103.73
LogP ≤ 522.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

10-[4-[4-(10-sulfanyldecoxy)phenyl]phenoxy]decyl 3,4,5-tridodecoxybenzoate
CID 102197431
undecyl 4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 91550878
heptyl 4-[(E)-3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 173161697
pentyl 4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19236800
1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
4-(methylamino)butyl 4-(4-pentoxyphenyl)benzoate
CID 145295362
butyl 4-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19169814
pent-4-ynyl 4-(4-nonoxyphenyl)benzoate
CID 101054054
hex-5-ynyl 4-(4-heptoxyphenyl)benzoate
CID 100939053
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689

Frequently Asked Questions

What is the IUPAC name of 10-[4-[4-(11-sulfanylundecoxy)phenyl]phenoxy]decyl 4-[(E)-2-(3,4-didodecoxyphenyl)ethenyl]benzoate?
The IUPAC name of 10-[4-[4-(11-sulfanylundecoxy)phenyl]phenoxy]decyl 4-[(E)-2-(3,4-didodecoxyphenyl)ethenyl]benzoate (CID 102197432) is 10-[4-[4-(11-sulfanylundecoxy)phenyl]phenoxy]decyl 4-[(E)-2-(3,4-didodecoxyphenyl)ethenyl]benzoate.
What is the SMILES notation for 10-[4-[4-(11-sulfanylundecoxy)phenyl]phenoxy]decyl 4-[(E)-2-(3,4-didodecoxyphenyl)ethenyl]benzoate?
The canonical SMILES for 10-[4-[4-(11-sulfanylundecoxy)phenyl]phenoxy]decyl 4-[(E)-2-(3,4-didodecoxyphenyl)ethenyl]benzoate is CCCCCCCCCCCCOc1ccc(/C=C/c2ccc(C(=O)OCCCCCCCCCCOc3ccc(-c4ccc(OCCCCCCCCCCCS)cc4)cc3)cc2)cc1OCCCCCCCCCCCC.
What is the InChIKey of 10-[4-[4-(11-sulfanylundecoxy)phenyl]phenoxy]decyl 4-[(E)-2-(3,4-didodecoxyphenyl)ethenyl]benzoate?
The InChIKey is QOIVLZNWKVZBAK-CDJCAARLSA-N. The full InChI is InChI=1S/C72H110O6S/c1-3-5-7-9-11-13-16-24-30-36-58-76-70-55-44-64(62-71(70)77-59-37-31-25-17-14-12-10-8-6-4-2)41-40-63-42-45-67(46-43-63)72(73)78-60-38-32-26-20-19-23-29-35-57-75-69-53-49-66(50-54-69)65-47-51-68(52-48-65)74-56-34-28-22-18-15-21-27-33-39-61-79/h40-55,62,79H,3-39,56-61H2,1-2H3/b41-40+.
What are the key properties of 10-[4-[4-(11-sulfanylundecoxy)phenyl]phenoxy]decyl 4-[(E)-2-(3,4-didodecoxyphenyl)ethenyl]benzoate?
10-[4-[4-(11-sulfanylundecoxy)phenyl]phenoxy]decyl 4-[(E)-2-(3,4-didodecoxyphenyl)ethenyl]benzoate has a molecular weight of 1103.73 g/mol, XLogP of 22.30, 52 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[4-(11-sulfanylundecoxy)phenyl]phenoxy]decyl 4-[(E)-2-(3,4-didodecoxyphenyl)ethenyl]benzoate is sourced from PubChem (CID 102197432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).