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

C18H21F2NO4 — CID 24687902

IUPAC[2-(cyclohexylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)NC1CCCCC1
InChIInChI=1S/C18H21F2NO4/c19-18(20)25-15-9-6-13(7-10-15)8-11-17(23)24-12-16(22)21-14-4-2-1-3-5-14/h6-11,14,18H,1-5,12H2,(H,21,22)/b11-8+
InChIKeyOFLHPHPQNKLMBQ-DHZHZOJOSA-N
MW353.37 g/mol
LogP3.29
Rot. Bonds7

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

[2-(cyclohexylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (PubChem CID 24687902) has the molecular formula C18H21F2NO4 and a molecular weight of 353.37 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
PubChem CID24687902
Molecular FormulaC18H21F2NO4
Molecular Weight353.37 g/mol
Exact Mass353.14
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)NC1CCCCC1
InChIInChI=1S/C18H21F2NO4/c19-18(20)25-15-9-6-13(7-10-15)8-11-17(23)24-12-16(22)21-14-4-2-1-3-5-14/h6-11,14,18H,1-5,12H2,(H,21,22)/b11-8+
InChIKeyOFLHPHPQNKLMBQ-DHZHZOJOSA-N
XLogP3.29
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.29
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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Related Compounds

N-cyclohexyl-3-(4-ethoxyphenyl)acrylamide
CID 797113
2-(4-ethylphenoxy)-N-(2-phenylethyl)acetamide
CID 673837
N-cyclohexyl-2-[(2-oxo-2H-chromen-7-yl)oxy]acetamide
CID 2090716
[2-[2-(4-Methoxyphenyl)ethylamino]-2-oxoethyl] cyclopropanecarboxylate
CID 2376869
[2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2407203
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543523
[2-(Cyclohexylamino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2556394
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6140233
[2-(cyclooctylamino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 6151532
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6182229
[2-(Cyclopentylamino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 9139575
[2-(cyclooctylamino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 16520434

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (CID 24687902) is [2-(cyclohexylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is OFLHPHPQNKLMBQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H21F2NO4/c19-18(20)25-15-9-6-13(7-10-15)8-11-17(23)24-12-16(22)21-14-4-2-1-3-5-14/h6-11,14,18H,1-5,12H2,(H,21,22)/b11-8+.
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
[2-(cyclohexylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 353.37 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 24687902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).