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

C20H18ClF2NO4 — CID 9286165

IUPAC[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(Cl)c1)NCCc1ccc(OC(F)F)cc1
InChIInChI=1S/C20H18ClF2NO4/c21-16-3-1-2-15(12-16)6-9-19(26)27-13-18(25)24-11-10-14-4-7-17(8-5-14)28-20(22)23/h1-9,12,20H,10-11,13H2,(H,24,25)/b9-6+
InChIKeyISFAQKHUZFCBIO-RMKNXTFCSA-N
MW409.82 g/mol
LogP3.86
Rot. Bonds9

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

[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate (PubChem CID 9286165) has the molecular formula C20H18ClF2NO4 and a molecular weight of 409.82 g/mol. Its IUPAC name is [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
PubChem CID9286165
Molecular FormulaC20H18ClF2NO4
Molecular Weight409.82 g/mol
Exact Mass409.09
IUPAC Name[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(Cl)c1)NCCc1ccc(OC(F)F)cc1
InChIInChI=1S/C20H18ClF2NO4/c21-16-3-1-2-15(12-16)6-9-19(26)27-13-18(25)24-11-10-14-4-7-17(8-5-14)28-20(22)23/h1-9,12,20H,10-11,13H2,(H,24,25)/b9-6+
InChIKeyISFAQKHUZFCBIO-RMKNXTFCSA-N
XLogP3.86
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.82
LogP ≤ 53.86
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-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 27875047
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 2398251
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021262
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 42967635
[2-(3-methylbutylamino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 2512231
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 9010152
4-O-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 9015453
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883145
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7788234
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 2414185
(E)-3-(3,4-dichlorophenyl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]prop-2-enamide
CID 7613581
(E)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 7613519

Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate (CID 9286165) is [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1cccc(Cl)c1)NCCc1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The InChIKey is ISFAQKHUZFCBIO-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H18ClF2NO4/c21-16-3-1-2-15(12-16)6-9-19(26)27-13-18(25)24-11-10-14-4-7-17(8-5-14)28-20(22)23/h1-9,12,20H,10-11,13H2,(H,24,25)/b9-6+.
What are the key properties of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate has a molecular weight of 409.82 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 9286165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).