[3-[(E)-3-(4-hexadecoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-hexadecoxyphenyl)prop-2-enoate

C56H82O5 — CID 132573563

IUPAC[3-[(E)-3-(4-hexadecoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-hexadecoxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCCCCCOc1ccc(/C=C/C(=O)Oc2cccc(C(=O)/C=C/c3ccc(OCCCCCCCCCCCCCCCC)cc3)c2)cc1
InChIInChI=1S/C56H82O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-46-59-52-40-34-49(35-41-52)38-44-55(57)51-32-31-33-54(48-51)61-56(58)45-39-50-36-42-53(43-37-50)60-47-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-45,48H,3-30,46-47H2,1-2H3/b44-38+,45-39+
InChIKeyXBOSJQNUDPJWHE-HWZCPMAYSA-N
MW835.27 g/mol
LogP16.92
Rot. Bonds38

About [3-[(E)-3-(4-hexadecoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-hexadecoxyphenyl)prop-2-enoate

[3-[(E)-3-(4-hexadecoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-hexadecoxyphenyl)prop-2-enoate (PubChem CID 132573563) has the molecular formula C56H82O5 and a molecular weight of 835.27 g/mol. Its IUPAC name is [3-[(E)-3-(4-hexadecoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-hexadecoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-[(E)-3-(4-hexadecoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-hexadecoxyphenyl)prop-2-enoate
PubChem CID132573563
Molecular FormulaC56H82O5
Molecular Weight835.27 g/mol
Exact Mass834.62
IUPAC Name[3-[(E)-3-(4-hexadecoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-hexadecoxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCCCCCOc1ccc(/C=C/C(=O)Oc2cccc(C(=O)/C=C/c3ccc(OCCCCCCCCCCCCCCCC)cc3)c2)cc1
InChIInChI=1S/C56H82O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-46-59-52-40-34-49(35-41-52)38-44-55(57)51-32-31-33-54(48-51)61-56(58)45-39-50-36-42-53(43-37-50)60-47-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-45,48H,3-30,46-47H2,1-2H3/b44-38+,45-39+
InChIKeyXBOSJQNUDPJWHE-HWZCPMAYSA-N
XLogP16.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.27
LogP ≤ 516.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

[3-[(E)-3-(4-octadecoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132575794
1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681221
[3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl] (E)-3-(4-dodecoxyphenyl)prop-2-enoate
CID 132573515
[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-tetradecoxyphenyl)prop-2-enoate
CID 102308662
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116
(E)-3-(4-ethoxyphenyl)-1-[3-[4-[3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one
CID 167993814
(6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate
CID 91155097
[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-decoxyphenyl)prop-2-enoate
CID 102448759
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
[4-[(E)-2-[3-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyphenyl]ethenyl]phenyl] 4-dodecoxybenzoate
CID 102149220
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
3-[3-(4-butoxyphenyl)prop-2-enoyl]benzonitrile
CID 75891011

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-3-(4-hexadecoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-hexadecoxyphenyl)prop-2-enoate?
The IUPAC name of [3-[(E)-3-(4-hexadecoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-hexadecoxyphenyl)prop-2-enoate (CID 132573563) is [3-[(E)-3-(4-hexadecoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-hexadecoxyphenyl)prop-2-enoate.
What is the SMILES notation for [3-[(E)-3-(4-hexadecoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-hexadecoxyphenyl)prop-2-enoate?
The canonical SMILES for [3-[(E)-3-(4-hexadecoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-hexadecoxyphenyl)prop-2-enoate is CCCCCCCCCCCCCCCCOc1ccc(/C=C/C(=O)Oc2cccc(C(=O)/C=C/c3ccc(OCCCCCCCCCCCCCCCC)cc3)c2)cc1.
What is the InChIKey of [3-[(E)-3-(4-hexadecoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-hexadecoxyphenyl)prop-2-enoate?
The InChIKey is XBOSJQNUDPJWHE-HWZCPMAYSA-N. The full InChI is InChI=1S/C56H82O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-46-59-52-40-34-49(35-41-52)38-44-55(57)51-32-31-33-54(48-51)61-56(58)45-39-50-36-42-53(43-37-50)60-47-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-45,48H,3-30,46-47H2,1-2H3/b44-38+,45-39+.
What are the key properties of [3-[(E)-3-(4-hexadecoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-hexadecoxyphenyl)prop-2-enoate?
[3-[(E)-3-(4-hexadecoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-hexadecoxyphenyl)prop-2-enoate has a molecular weight of 835.27 g/mol, XLogP of 16.92, 38 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-3-(4-hexadecoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-hexadecoxyphenyl)prop-2-enoate is sourced from PubChem (CID 132573563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).