(E)-3-(2-chloro-6-fluorophenyl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide

C15H18ClFN2O2 — CID 39966469

IUPAC(E)-3-(2-chloro-6-fluorophenyl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
SMILESCCNC(=O)CN(CC)C(=O)/C=C/c1c(F)cccc1Cl
InChIInChI=1S/C15H18ClFN2O2/c1-3-18-14(20)10-19(4-2)15(21)9-8-11-12(16)6-5-7-13(11)17/h5-9H,3-4,10H2,1-2H3,(H,18,20)/b9-8+
InChIKeyQFXDJIYLSLDWQJ-CMDGGOBGSA-N
MW312.77 g/mol
LogP2.48
Rot. Bonds6

About (E)-3-(2-chloro-6-fluorophenyl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide

(E)-3-(2-chloro-6-fluorophenyl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide (PubChem CID 39966469) has the molecular formula C15H18ClFN2O2 and a molecular weight of 312.77 g/mol. Its IUPAC name is (E)-3-(2-chloro-6-fluorophenyl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chloro-6-fluorophenyl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
PubChem CID39966469
Molecular FormulaC15H18ClFN2O2
Molecular Weight312.77 g/mol
Exact Mass312.10
IUPAC Name(E)-3-(2-chloro-6-fluorophenyl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
SMILESCCNC(=O)CN(CC)C(=O)/C=C/c1c(F)cccc1Cl
InChIInChI=1S/C15H18ClFN2O2/c1-3-18-14(20)10-19(4-2)15(21)9-8-11-12(16)6-5-7-13(11)17/h5-9H,3-4,10H2,1-2H3,(H,18,20)/b9-8+
InChIKeyQFXDJIYLSLDWQJ-CMDGGOBGSA-N
XLogP2.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.77
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (E)-3-(2-chloro-6-fluorophenyl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide (CID 39966469) is (E)-3-(2-chloro-6-fluorophenyl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chloro-6-fluorophenyl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chloro-6-fluorophenyl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide is CCNC(=O)CN(CC)C(=O)/C=C/c1c(F)cccc1Cl.
What is the InChIKey of (E)-3-(2-chloro-6-fluorophenyl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide?
The InChIKey is QFXDJIYLSLDWQJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H18ClFN2O2/c1-3-18-14(20)10-19(4-2)15(21)9-8-11-12(16)6-5-7-13(11)17/h5-9H,3-4,10H2,1-2H3,(H,18,20)/b9-8+.
What are the key properties of (E)-3-(2-chloro-6-fluorophenyl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide?
(E)-3-(2-chloro-6-fluorophenyl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide has a molecular weight of 312.77 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-6-fluorophenyl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 39966469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).