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

C20H25F2NO4 — CID 24979650

IUPAC[2-(cyclooctylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)NC1CCCCCCC1
InChIInChI=1S/C20H25F2NO4/c21-20(22)27-17-11-8-15(9-12-17)10-13-19(25)26-14-18(24)23-16-6-4-2-1-3-5-7-16/h8-13,16,20H,1-7,14H2,(H,23,24)/b13-10+
InChIKeyLFRIKTUZICKMEE-JLHYYAGUSA-N
MW381.42 g/mol
LogP4.07
Rot. Bonds7

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

[2-(cyclooctylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (PubChem CID 24979650) has the molecular formula C20H25F2NO4 and a molecular weight of 381.42 g/mol. Its IUPAC name is [2-(cyclooctylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(cyclooctylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
PubChem CID24979650
Molecular FormulaC20H25F2NO4
Molecular Weight381.42 g/mol
Exact Mass381.18
IUPAC Name[2-(cyclooctylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)NC1CCCCCCC1
InChIInChI=1S/C20H25F2NO4/c21-20(22)27-17-11-8-15(9-12-17)10-13-19(25)26-14-18(24)23-16-6-4-2-1-3-5-7-16/h8-13,16,20H,1-7,14H2,(H,23,24)/b13-10+
InChIKeyLFRIKTUZICKMEE-JLHYYAGUSA-N
XLogP4.07
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(difluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of [2-(cyclooctylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (CID 24979650) is [2-(cyclooctylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(cyclooctylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [2-(cyclooctylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)NC1CCCCCCC1.
What is the InChIKey of [2-(cyclooctylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is LFRIKTUZICKMEE-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H25F2NO4/c21-20(22)27-17-11-8-15(9-12-17)10-13-19(25)26-14-18(24)23-16-6-4-2-1-3-5-7-16/h8-13,16,20H,1-7,14H2,(H,23,24)/b13-10+.
What are the key properties of [2-(cyclooctylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
[2-(cyclooctylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 381.42 g/mol, XLogP of 4.07, 7 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-(difluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 24979650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).