[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate

C26H27NO5 — CID 4516655

IUPAC[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCC(=O)c2ccc(C3CCCCC3)cc2)ccc1OCC#N
InChIInChI=1S/C26H27NO5/c1-30-25-17-19(7-13-24(25)31-16-15-27)8-14-26(29)32-18-23(28)22-11-9-21(10-12-22)20-5-3-2-4-6-20/h7-14,17,20H,2-6,16,18H2,1H3
InChIKeyGWLKTXRGFMHFTM-UHFFFAOYSA-N
MW433.50 g/mol
LogP5.08
Rot. Bonds9

About [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate

[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 4516655) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID4516655
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCC(=O)c2ccc(C3CCCCC3)cc2)ccc1OCC#N
InChIInChI=1S/C26H27NO5/c1-30-25-17-19(7-13-24(25)31-16-15-27)8-14-26(29)32-18-23(28)22-11-9-21(10-12-22)20-5-3-2-4-6-20/h7-14,17,20H,2-6,16,18H2,1H3
InChIKeyGWLKTXRGFMHFTM-UHFFFAOYSA-N
XLogP5.08
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(4-cyclohexylphenyl)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253502
[2-(3,4-dichlorophenyl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 42983001
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 55305033
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3995694
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 27029149
[2-(dimethylamino)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3329655
[1-(cyclohexylamino)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 42974225
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 4312690
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7270136
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7270130
[2-(tert-butylamino)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3634458
(2-morpholin-4-yl-2-oxoethyl) 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3968128

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate (CID 4516655) is [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate is COc1cc(C=CC(=O)OCC(=O)c2ccc(C3CCCCC3)cc2)ccc1OCC#N.
What is the InChIKey of [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is GWLKTXRGFMHFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5/c1-30-25-17-19(7-13-24(25)31-16-15-27)8-14-26(29)32-18-23(28)22-11-9-21(10-12-22)20-5-3-2-4-6-20/h7-14,17,20H,2-6,16,18H2,1H3.
What are the key properties of [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 433.50 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 4516655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).