[4-[(E)-2-[3-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyphenyl]ethenyl]phenyl] 4-dodecoxybenzoate

C54H70O6 — CID 102149220

IUPAC[4-[(E)-2-[3-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyphenyl]ethenyl]phenyl] 4-dodecoxybenzoate
SMILESCCCCCCCCCCCCOc1ccc(/C=C/C(=O)Oc2cccc(/C=C/c3ccc(OC(=O)c4ccc(OCCCCCCCCCCCC)cc4)cc3)c2)cc1
InChIInChI=1S/C54H70O6/c1-3-5-7-9-11-13-15-17-19-21-42-57-49-35-28-46(29-36-49)32-41-53(55)59-52-25-23-24-47(44-52)27-26-45-30-37-51(38-31-45)60-54(56)48-33-39-50(40-34-48)58-43-22-20-18-16-14-12-10-8-6-4-2/h23-41,44H,3-22,42-43H2,1-2H3/b27-26+,41-32+
InChIKeyDSORBUDSKZRCEF-CADOWVCOSA-N
MW815.15 g/mol
LogP15.29
Rot. Bonds31

About [4-[(E)-2-[3-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyphenyl]ethenyl]phenyl] 4-dodecoxybenzoate

[4-[(E)-2-[3-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyphenyl]ethenyl]phenyl] 4-dodecoxybenzoate (PubChem CID 102149220) has the molecular formula C54H70O6 and a molecular weight of 815.15 g/mol. Its IUPAC name is [4-[(E)-2-[3-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyphenyl]ethenyl]phenyl] 4-dodecoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-2-[3-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyphenyl]ethenyl]phenyl] 4-dodecoxybenzoate
PubChem CID102149220
Molecular FormulaC54H70O6
Molecular Weight815.15 g/mol
Exact Mass814.52
IUPAC Name[4-[(E)-2-[3-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyphenyl]ethenyl]phenyl] 4-dodecoxybenzoate
SMILESCCCCCCCCCCCCOc1ccc(/C=C/C(=O)Oc2cccc(/C=C/c3ccc(OC(=O)c4ccc(OCCCCCCCCCCCC)cc4)cc3)c2)cc1
InChIInChI=1S/C54H70O6/c1-3-5-7-9-11-13-15-17-19-21-42-57-49-35-28-46(29-36-49)32-41-53(55)59-52-25-23-24-47(44-52)27-26-45-30-37-51(38-31-45)60-54(56)48-33-39-50(40-34-48)58-43-22-20-18-16-14-12-10-8-6-4-2/h23-41,44H,3-22,42-43H2,1-2H3/b27-26+,41-32+
InChIKeyDSORBUDSKZRCEF-CADOWVCOSA-N
XLogP15.29
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.15
LogP ≤ 515.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze [4-[(E)-2-[3-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyphenyl]ethenyl]phenyl] 4-dodecoxybenzoate with MolForge

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Related Compounds

[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-tetradecoxyphenyl)prop-2-enoate
CID 102308662
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
(4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate
CID 43833921
[4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate
CID 102574900
[4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102071974
[3-[(E)-3-(4-hexadecoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-hexadecoxyphenyl)prop-2-enoate
CID 132573563
[3-[(E)-3-(4-octadecoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132575794
[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate
CID 177385649
[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-decoxyphenyl)prop-2-enoate
CID 102448759
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-[3-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyphenyl]ethenyl]phenyl] 4-dodecoxybenzoate?
The IUPAC name of [4-[(E)-2-[3-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyphenyl]ethenyl]phenyl] 4-dodecoxybenzoate (CID 102149220) is [4-[(E)-2-[3-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyphenyl]ethenyl]phenyl] 4-dodecoxybenzoate.
What is the SMILES notation for [4-[(E)-2-[3-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyphenyl]ethenyl]phenyl] 4-dodecoxybenzoate?
The canonical SMILES for [4-[(E)-2-[3-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyphenyl]ethenyl]phenyl] 4-dodecoxybenzoate is CCCCCCCCCCCCOc1ccc(/C=C/C(=O)Oc2cccc(/C=C/c3ccc(OC(=O)c4ccc(OCCCCCCCCCCCC)cc4)cc3)c2)cc1.
What is the InChIKey of [4-[(E)-2-[3-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyphenyl]ethenyl]phenyl] 4-dodecoxybenzoate?
The InChIKey is DSORBUDSKZRCEF-CADOWVCOSA-N. The full InChI is InChI=1S/C54H70O6/c1-3-5-7-9-11-13-15-17-19-21-42-57-49-35-28-46(29-36-49)32-41-53(55)59-52-25-23-24-47(44-52)27-26-45-30-37-51(38-31-45)60-54(56)48-33-39-50(40-34-48)58-43-22-20-18-16-14-12-10-8-6-4-2/h23-41,44H,3-22,42-43H2,1-2H3/b27-26+,41-32+.
What are the key properties of [4-[(E)-2-[3-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyphenyl]ethenyl]phenyl] 4-dodecoxybenzoate?
[4-[(E)-2-[3-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyphenyl]ethenyl]phenyl] 4-dodecoxybenzoate has a molecular weight of 815.15 g/mol, XLogP of 15.29, 31 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-[3-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyphenyl]ethenyl]phenyl] 4-dodecoxybenzoate is sourced from PubChem (CID 102149220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).