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

C31H42O5 — CID 91141712

IUPACtert-butyl 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)OC(C)(C)C)c(C)c1
InChIInChI=1S/C31H42O5/c1-9-10-11-14-19-34-27-16-13-12-15-25(27)26(32)18-17-24-20-22(2)28(23(3)21-24)35-31(7,8)29(33)36-30(4,5)6/h12-13,15-18,20-21H,9-11,14,19H2,1-8H3
InChIKeyKRCFUKNYGDTRCO-UHFFFAOYSA-N
MW494.67 g/mol
LogP7.66
Rot. Bonds12

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

tert-butyl 2-[4-[3-(2-hexoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate (PubChem CID 91141712) has the molecular formula C31H42O5 and a molecular weight of 494.67 g/mol. Its IUPAC name is tert-butyl 2-[4-[3-(2-hexoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[3-(2-hexoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
PubChem CID91141712
Molecular FormulaC31H42O5
Molecular Weight494.67 g/mol
Exact Mass494.30
IUPAC Nametert-butyl 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)OC(C)(C)C)c(C)c1
InChIInChI=1S/C31H42O5/c1-9-10-11-14-19-34-27-16-13-12-15-25(27)26(32)18-17-24-20-22(2)28(23(3)21-24)35-31(7,8)29(33)36-30(4,5)6/h12-13,15-18,20-21H,9-11,14,19H2,1-8H3
InChIKeyKRCFUKNYGDTRCO-UHFFFAOYSA-N
XLogP7.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.67
LogP ≤ 57.66
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

ethyl 2-[4-[3-(2-hexoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 142722211
tert-butyl 2-[2,6-dimethyl-4-[(E)-3-oxo-3-[4-(2-pentylsulfanylethoxy)phenyl]prop-1-enyl]phenoxy]-2-methylpropanoate;(E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(2-pentylsulfanylethoxy)phenyl]prop-2-en-1-one
CID 158540628
2-[4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylbutanoic acid
CID 142986325
tert-butyl 2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 158900701
tert-butyl 2-[4-[(E)-3-(6-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 155659833
(E)-1-(2-methoxyphenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
CID 19566910
1-[2-(4-docosylsulfanylheptoxy)phenyl]-3-phenylprop-2-en-1-one
CID 70379237
tert-butyl 2-[4-[3-[4-(2-cyclohexylsulfanylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 67216982
tert-butyl 2-[4-[(E)-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]quinolin-3-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 154608740
(E)-3-(2-butoxy-5-ethylphenyl)-1-(2-butoxyphenyl)prop-2-en-1-one
CID 70017444
tert-butyl 2-(4-ethyl-2,6-dimethylphenoxy)-2-methylpropanoate
CID 145439931
calcium;2-hexadecoxybenzoic acid;hydride
CID 173426862

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[3-(2-hexoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[4-[3-(2-hexoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate (CID 91141712) is tert-butyl 2-[4-[3-(2-hexoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[4-[3-(2-hexoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
The canonical SMILES for tert-butyl 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)OC(C)(C)C)c(C)c1.
What is the InChIKey of tert-butyl 2-[4-[3-(2-hexoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
The InChIKey is KRCFUKNYGDTRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O5/c1-9-10-11-14-19-34-27-16-13-12-15-25(27)26(32)18-17-24-20-22(2)28(23(3)21-24)35-31(7,8)29(33)36-30(4,5)6/h12-13,15-18,20-21H,9-11,14,19H2,1-8H3.
What are the key properties of tert-butyl 2-[4-[3-(2-hexoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
tert-butyl 2-[4-[3-(2-hexoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate has a molecular weight of 494.67 g/mol, XLogP of 7.66, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[3-(2-hexoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 91141712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).