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

C20H27NO5 — CID 2426036

IUPAC[2-(cyclooctylamino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)NC2CCCCCCC2)ccc1O
InChIInChI=1S/C20H27NO5/c1-25-18-13-15(9-11-17(18)22)10-12-20(24)26-14-19(23)21-16-7-5-3-2-4-6-8-16/h9-13,16,22H,2-8,14H2,1H3,(H,21,23)/b12-10+
InChIKeyCSGBJVYTNLFGQZ-ZRDIBKRKSA-N
MW361.44 g/mol
LogP3.19
Rot. Bonds6

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

[2-(cyclooctylamino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 2426036) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is [2-(cyclooctylamino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(cyclooctylamino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID2426036
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name[2-(cyclooctylamino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)NC2CCCCCCC2)ccc1O
InChIInChI=1S/C20H27NO5/c1-25-18-13-15(9-11-17(18)22)10-12-20(24)26-14-19(23)21-16-7-5-3-2-4-6-8-16/h9-13,16,22H,2-8,14H2,1H3,(H,21,23)/b12-10+
InChIKeyCSGBJVYTNLFGQZ-ZRDIBKRKSA-N
XLogP3.19
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(cyclooctylamino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 2426036) is [2-(cyclooctylamino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(cyclooctylamino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(cyclooctylamino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)NC2CCCCCCC2)ccc1O.
What is the InChIKey of [2-(cyclooctylamino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is CSGBJVYTNLFGQZ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C20H27NO5/c1-25-18-13-15(9-11-17(18)22)10-12-20(24)26-14-19(23)21-16-7-5-3-2-4-6-8-16/h9-13,16,22H,2-8,14H2,1H3,(H,21,23)/b12-10+.
What are the key properties of [2-(cyclooctylamino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
[2-(cyclooctylamino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 361.44 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclooctylamino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2426036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).