ethyl 2-[4-[3-(2-hexoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate

C29H38O5 — CID 142722211

IUPACethyl 2-[4-[3-(2-hexoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
SMILESCCCCCCOc1ccccc1C(=O)C=Cc1cc(C)c(OC(C)(C)C(=O)OCC)c(C)c1
InChIInChI=1S/C29H38O5/c1-7-9-10-13-18-33-26-15-12-11-14-24(26)25(30)17-16-23-19-21(3)27(22(4)20-23)34-29(5,6)28(31)32-8-2/h11-12,14-17,19-20H,7-10,13,18H2,1-6H3
InChIKeyKWFNYBOBALSCDQ-UHFFFAOYSA-N
MW466.62 g/mol
LogP6.88
Rot. Bonds13

About ethyl 2-[4-[3-(2-hexoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate

ethyl 2-[4-[3-(2-hexoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate (PubChem CID 142722211) has the molecular formula C29H38O5 and a molecular weight of 466.62 g/mol. Its IUPAC name is ethyl 2-[4-[3-(2-hexoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[3-(2-hexoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
PubChem CID142722211
Molecular FormulaC29H38O5
Molecular Weight466.62 g/mol
Exact Mass466.27
IUPAC Nameethyl 2-[4-[3-(2-hexoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
SMILESCCCCCCOc1ccccc1C(=O)C=Cc1cc(C)c(OC(C)(C)C(=O)OCC)c(C)c1
InChIInChI=1S/C29H38O5/c1-7-9-10-13-18-33-26-15-12-11-14-24(26)25(30)17-16-23-19-21(3)27(22(4)20-23)34-29(5,6)28(31)32-8-2/h11-12,14-17,19-20H,7-10,13,18H2,1-6H3
InChIKeyKWFNYBOBALSCDQ-UHFFFAOYSA-N
XLogP6.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 56.88
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-(2-hexoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[3-(2-hexoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate (CID 142722211) is ethyl 2-[4-[3-(2-hexoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[3-(2-hexoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[3-(2-hexoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate is CCCCCCOc1ccccc1C(=O)C=Cc1cc(C)c(OC(C)(C)C(=O)OCC)c(C)c1.
What is the InChIKey of ethyl 2-[4-[3-(2-hexoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
The InChIKey is KWFNYBOBALSCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O5/c1-7-9-10-13-18-33-26-15-12-11-14-24(26)25(30)17-16-23-19-21(3)27(22(4)20-23)34-29(5,6)28(31)32-8-2/h11-12,14-17,19-20H,7-10,13,18H2,1-6H3.
What are the key properties of ethyl 2-[4-[3-(2-hexoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
ethyl 2-[4-[3-(2-hexoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate has a molecular weight of 466.62 g/mol, XLogP of 6.88, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-(2-hexoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 142722211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).