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

C19H23F2NO4 — CID 6212148

IUPAC[2-(cycloheptylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)NC1CCCCCC1
InChIInChI=1S/C19H23F2NO4/c20-19(21)26-16-10-7-14(8-11-16)9-12-18(24)25-13-17(23)22-15-5-3-1-2-4-6-15/h7-12,15,19H,1-6,13H2,(H,22,23)/b12-9+
InChIKeyIDNCQQYFBAFLHT-FMIVXFBMSA-N
MW367.39 g/mol
LogP3.68
Rot. Bonds7

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

[2-(cycloheptylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (PubChem CID 6212148) has the molecular formula C19H23F2NO4 and a molecular weight of 367.39 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
PubChem CID6212148
Molecular FormulaC19H23F2NO4
Molecular Weight367.39 g/mol
Exact Mass367.16
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)NC1CCCCCC1
InChIInChI=1S/C19H23F2NO4/c20-19(21)26-16-10-7-14(8-11-16)9-12-18(24)25-13-17(23)22-15-5-3-1-2-4-6-15/h7-12,15,19H,1-6,13H2,(H,22,23)/b12-9+
InChIKeyIDNCQQYFBAFLHT-FMIVXFBMSA-N
XLogP3.68
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 53.68
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

[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
Methyl 4-[2-(cycloheptylamino)-2-oxoethoxy]benzoate
CID 6459430
[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
[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 24818368
[2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 2128324

Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (CID 6212148) is [2-(cycloheptylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)NC1CCCCCC1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is IDNCQQYFBAFLHT-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H23F2NO4/c20-19(21)26-16-10-7-14(8-11-16)9-12-18(24)25-13-17(23)22-15-5-3-1-2-4-6-15/h7-12,15,19H,1-6,13H2,(H,22,23)/b12-9+.
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
[2-(cycloheptylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 367.39 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cycloheptylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 6212148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).