[2-[cyclohexen-1-yl(furan-2-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate

C25H27NO5 — CID 7489412

IUPAC[2-[cyclohexen-1-yl(furan-2-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1ccc(/C=C/C(=O)OCC(=O)N(Cc2ccco2)C2=CCCCC2)cc1
InChIInChI=1S/C25H27NO5/c1-2-16-29-22-13-10-20(11-14-22)12-15-25(28)31-19-24(27)26(18-23-9-6-17-30-23)21-7-4-3-5-8-21/h2,6-7,9-15,17H,1,3-5,8,16,18-19H2/b15-12+
InChIKeyBKNGPOWXZBDAKQ-NTCAYCPXSA-N
MW421.49 g/mol
LogP4.89
Rot. Bonds10

About [2-[cyclohexen-1-yl(furan-2-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate

[2-[cyclohexen-1-yl(furan-2-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate (PubChem CID 7489412) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is [2-[cyclohexen-1-yl(furan-2-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[cyclohexen-1-yl(furan-2-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
PubChem CID7489412
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name[2-[cyclohexen-1-yl(furan-2-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1ccc(/C=C/C(=O)OCC(=O)N(Cc2ccco2)C2=CCCCC2)cc1
InChIInChI=1S/C25H27NO5/c1-2-16-29-22-13-10-20(11-14-22)12-15-25(28)31-19-24(27)26(18-23-9-6-17-30-23)21-7-4-3-5-8-21/h2,6-7,9-15,17H,1,3-5,8,16,18-19H2/b15-12+
InChIKeyBKNGPOWXZBDAKQ-NTCAYCPXSA-N
XLogP4.89
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[cyclohexen-1-yl(furan-2-ylmethyl)amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 7628919
[2-[cyclohexen-1-yl(furan-2-ylmethyl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7488731
[2-[cyclohexen-1-yl(furan-2-ylmethyl)amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7874481
[2-[cyclohexen-1-yl(furan-2-ylmethyl)amino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 7887046
[2-[cyclohexen-1-yl(furan-2-ylmethyl)amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7488794
[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 18276441
2-(4-cyano-2-methoxyphenoxy)-N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 7489313
[2-[cyclohexen-1-yl(furan-2-ylmethyl)amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7627445
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7432654
[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 18281287
N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-(2-methylphenyl)sulfanylacetamide
CID 60561758
[2-(cyclooctylamino)-2-oxoethyl] 3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 71954177

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexen-1-yl(furan-2-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[cyclohexen-1-yl(furan-2-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate (CID 7489412) is [2-[cyclohexen-1-yl(furan-2-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[cyclohexen-1-yl(furan-2-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[cyclohexen-1-yl(furan-2-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate is C=CCOc1ccc(/C=C/C(=O)OCC(=O)N(Cc2ccco2)C2=CCCCC2)cc1.
What is the InChIKey of [2-[cyclohexen-1-yl(furan-2-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The InChIKey is BKNGPOWXZBDAKQ-NTCAYCPXSA-N. The full InChI is InChI=1S/C25H27NO5/c1-2-16-29-22-13-10-20(11-14-22)12-15-25(28)31-19-24(27)26(18-23-9-6-17-30-23)21-7-4-3-5-8-21/h2,6-7,9-15,17H,1,3-5,8,16,18-19H2/b15-12+.
What are the key properties of [2-[cyclohexen-1-yl(furan-2-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
[2-[cyclohexen-1-yl(furan-2-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate has a molecular weight of 421.49 g/mol, XLogP of 4.89, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexen-1-yl(furan-2-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7489412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).