[2-(cyclooctylamino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate

C22H29NO4 — CID 16520434

IUPAC[2-(cyclooctylamino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1ccc(/C=C/C(=O)OCC(=O)NC2CCCCCCC2)cc1
InChIInChI=1S/C22H29NO4/c1-2-16-26-20-13-10-18(11-14-20)12-15-22(25)27-17-21(24)23-19-8-6-4-3-5-7-9-19/h2,10-15,19H,1,3-9,16-17H2,(H,23,24)/b15-12+
InChIKeyGNYYMSPMLCCHOW-NTCAYCPXSA-N
MW371.48 g/mol
LogP4.04
Rot. Bonds8

About [2-(cyclooctylamino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate

[2-(cyclooctylamino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate (PubChem CID 16520434) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is [2-(cyclooctylamino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(cyclooctylamino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
PubChem CID16520434
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name[2-(cyclooctylamino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1ccc(/C=C/C(=O)OCC(=O)NC2CCCCCCC2)cc1
InChIInChI=1S/C22H29NO4/c1-2-16-26-20-13-10-18(11-14-20)12-15-22(25)27-17-21(24)23-19-8-6-4-3-5-7-9-19/h2,10-15,19H,1,3-9,16-17H2,(H,23,24)/b15-12+
InChIKeyGNYYMSPMLCCHOW-NTCAYCPXSA-N
XLogP4.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclooctylamino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(cyclooctylamino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate (CID 16520434) is [2-(cyclooctylamino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(cyclooctylamino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(cyclooctylamino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate is C=CCOc1ccc(/C=C/C(=O)OCC(=O)NC2CCCCCCC2)cc1.
What is the InChIKey of [2-(cyclooctylamino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The InChIKey is GNYYMSPMLCCHOW-NTCAYCPXSA-N. The full InChI is InChI=1S/C22H29NO4/c1-2-16-26-20-13-10-18(11-14-20)12-15-22(25)27-17-21(24)23-19-8-6-4-3-5-7-9-19/h2,10-15,19H,1,3-9,16-17H2,(H,23,24)/b15-12+.
What are the key properties of [2-(cyclooctylamino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
[2-(cyclooctylamino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate has a molecular weight of 371.48 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclooctylamino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate is sourced from PubChem (CID 16520434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).