[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl] (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate

C64H92O10 — CID 58914146

IUPAC[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl] (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate
SMILESCCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(OC(=O)/C=C/c3ccc(OCCCCCC)c(OCCCCCC)c3OCCCCCC)c3ccccc23)c(OCCCCCC)c1OCCCCCC
InChIInChI=1S/C64H92O10/c1-7-13-19-27-45-67-57-39-35-51(61(69-47-29-21-15-9-3)63(57)71-49-31-23-17-11-5)37-43-59(65)73-55-41-42-56(54-34-26-25-33-53(54)55)74-60(66)44-38-52-36-40-58(68-46-28-20-14-8-2)64(72-50-32-24-18-12-6)62(52)70-48-30-22-16-10-4/h25-26,33-44H,7-24,27-32,45-50H2,1-6H3/b43-37+,44-38+
InChIKeyBUHUANVSAWHWOQ-IURZCWNESA-N
MW1021.43 g/mol
LogP17.83
Rot. Bonds42

About [4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl] (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate

[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl] (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate (PubChem CID 58914146) has the molecular formula C64H92O10 and a molecular weight of 1021.43 g/mol. Its IUPAC name is [4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl] (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl] (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate
PubChem CID58914146
Molecular FormulaC64H92O10
Molecular Weight1021.43 g/mol
Exact Mass1020.67
IUPAC Name[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl] (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate
SMILESCCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(OC(=O)/C=C/c3ccc(OCCCCCC)c(OCCCCCC)c3OCCCCCC)c3ccccc23)c(OCCCCCC)c1OCCCCCC
InChIInChI=1S/C64H92O10/c1-7-13-19-27-45-67-57-39-35-51(61(69-47-29-21-15-9-3)63(57)71-49-31-23-17-11-5)37-43-59(65)73-55-41-42-56(54-34-26-25-33-53(54)55)74-60(66)44-38-52-36-40-58(68-46-28-20-14-8-2)64(72-50-32-24-18-12-6)62(52)70-48-30-22-16-10-4/h25-26,33-44H,7-24,27-32,45-50H2,1-6H3/b43-37+,44-38+
InChIKeyBUHUANVSAWHWOQ-IURZCWNESA-N
XLogP17.83
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds42
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001021.43
LogP ≤ 517.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl] (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate?
The IUPAC name of [4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl] (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate (CID 58914146) is [4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl] (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl] (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl] (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate is CCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(OC(=O)/C=C/c3ccc(OCCCCCC)c(OCCCCCC)c3OCCCCCC)c3ccccc23)c(OCCCCCC)c1OCCCCCC.
What is the InChIKey of [4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl] (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate?
The InChIKey is BUHUANVSAWHWOQ-IURZCWNESA-N. The full InChI is InChI=1S/C64H92O10/c1-7-13-19-27-45-67-57-39-35-51(61(69-47-29-21-15-9-3)63(57)71-49-31-23-17-11-5)37-43-59(65)73-55-41-42-56(54-34-26-25-33-53(54)55)74-60(66)44-38-52-36-40-58(68-46-28-20-14-8-2)64(72-50-32-24-18-12-6)62(52)70-48-30-22-16-10-4/h25-26,33-44H,7-24,27-32,45-50H2,1-6H3/b43-37+,44-38+.
What are the key properties of [4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl] (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate?
[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl] (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate has a molecular weight of 1021.43 g/mol, XLogP of 17.83, 42 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl] (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate is sourced from PubChem (CID 58914146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).