3-(5-ethyl-2-hexoxyphenyl)-1-(2,3,6-trihexoxyphenyl)prop-2-en-1-one

C41H64O5 — CID 70017559

IUPAC3-(5-ethyl-2-hexoxyphenyl)-1-(2,3,6-trihexoxyphenyl)prop-2-en-1-one
SMILESCCCCCCOc1ccc(CC)cc1C=CC(=O)c1c(OCCCCCC)ccc(OCCCCCC)c1OCCCCCC
InChIInChI=1S/C41H64O5/c1-6-11-15-19-29-43-37-26-23-34(10-5)33-35(37)24-25-36(42)40-38(44-30-20-16-12-7-2)27-28-39(45-31-21-17-13-8-3)41(40)46-32-22-18-14-9-4/h23-28,33H,6-22,29-32H2,1-5H3
InChIKeyINEPMOMGFYSXNG-UHFFFAOYSA-N
MW636.96 g/mol
LogP11.98
Rot. Bonds28

About 3-(5-ethyl-2-hexoxyphenyl)-1-(2,3,6-trihexoxyphenyl)prop-2-en-1-one

3-(5-ethyl-2-hexoxyphenyl)-1-(2,3,6-trihexoxyphenyl)prop-2-en-1-one (PubChem CID 70017559) has the molecular formula C41H64O5 and a molecular weight of 636.96 g/mol. Its IUPAC name is 3-(5-ethyl-2-hexoxyphenyl)-1-(2,3,6-trihexoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(5-ethyl-2-hexoxyphenyl)-1-(2,3,6-trihexoxyphenyl)prop-2-en-1-one
PubChem CID70017559
Molecular FormulaC41H64O5
Molecular Weight636.96 g/mol
Exact Mass636.48
IUPAC Name3-(5-ethyl-2-hexoxyphenyl)-1-(2,3,6-trihexoxyphenyl)prop-2-en-1-one
SMILESCCCCCCOc1ccc(CC)cc1C=CC(=O)c1c(OCCCCCC)ccc(OCCCCCC)c1OCCCCCC
InChIInChI=1S/C41H64O5/c1-6-11-15-19-29-43-37-26-23-34(10-5)33-35(37)24-25-36(42)40-38(44-30-20-16-12-7-2)27-28-39(45-31-21-17-13-8-3)41(40)46-32-22-18-14-9-4/h23-28,33H,6-22,29-32H2,1-5H3
InChIKeyINEPMOMGFYSXNG-UHFFFAOYSA-N
XLogP11.98
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.96
LogP ≤ 511.98
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'}

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Related Compounds

3-(2-butoxy-5-ethylphenyl)-1-(2,3,6-tributoxyphenyl)prop-2-en-1-one
CID 70017680
(E)-3-(2-butoxy-5-ethylphenyl)-1-(2-butoxyphenyl)prop-2-en-1-one
CID 70017444
3-(2,5-dibutoxyphenyl)-1-(2,3,5,6-tetrabutoxyphenyl)prop-2-en-1-one
CID 91579414
(E)-3-(2,3-dibutoxy-5-ethylphenyl)-1-(2,3-dibutoxyphenyl)prop-2-en-1-one
CID 70290995
methyl (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate
CID 58785374
3-(2,3-dihexoxyphenyl)prop-2-enoic acid
CID 151218954
(E)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-carboxyethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]prop-2-enoic acid
CID 102032929
1-[2,3-bis(2-methylpropoxy)phenyl]-3-[5-ethyl-2-(2-methylpropoxy)phenyl]prop-2-en-1-one
CID 70019323
[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl] (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate
CID 58914146
1,4,5,8-tetrahexoxyanthracene
CID 101142141
(E)-3-[5-ethyl-2-(2-methylpropoxy)phenyl]-1-[2-(2-methylpropoxy)phenyl]prop-2-en-1-one
CID 70018099
methyl 2-decoxynaphthalene-1-carboxylate
CID 118870325

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-2-hexoxyphenyl)-1-(2,3,6-trihexoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(5-ethyl-2-hexoxyphenyl)-1-(2,3,6-trihexoxyphenyl)prop-2-en-1-one (CID 70017559) is 3-(5-ethyl-2-hexoxyphenyl)-1-(2,3,6-trihexoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(5-ethyl-2-hexoxyphenyl)-1-(2,3,6-trihexoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(5-ethyl-2-hexoxyphenyl)-1-(2,3,6-trihexoxyphenyl)prop-2-en-1-one is CCCCCCOc1ccc(CC)cc1C=CC(=O)c1c(OCCCCCC)ccc(OCCCCCC)c1OCCCCCC.
What is the InChIKey of 3-(5-ethyl-2-hexoxyphenyl)-1-(2,3,6-trihexoxyphenyl)prop-2-en-1-one?
The InChIKey is INEPMOMGFYSXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64O5/c1-6-11-15-19-29-43-37-26-23-34(10-5)33-35(37)24-25-36(42)40-38(44-30-20-16-12-7-2)27-28-39(45-31-21-17-13-8-3)41(40)46-32-22-18-14-9-4/h23-28,33H,6-22,29-32H2,1-5H3.
What are the key properties of 3-(5-ethyl-2-hexoxyphenyl)-1-(2,3,6-trihexoxyphenyl)prop-2-en-1-one?
3-(5-ethyl-2-hexoxyphenyl)-1-(2,3,6-trihexoxyphenyl)prop-2-en-1-one has a molecular weight of 636.96 g/mol, XLogP of 11.98, 28 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-2-hexoxyphenyl)-1-(2,3,6-trihexoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 70017559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).