(2-benzamido-2-oxoethyl) (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate

C18H13ClFNO4 — CID 7736379

IUPAC(2-benzamido-2-oxoethyl) (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1c(F)cccc1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C18H13ClFNO4/c19-14-7-4-8-15(20)13(14)9-10-17(23)25-11-16(22)21-18(24)12-5-2-1-3-6-12/h1-10H,11H2,(H,21,22,24)/b10-9+
InChIKeyDEJNSOYLVKNTFG-MDZDMXLPSA-N
MW361.76 g/mol
LogP2.99
Rot. Bonds5

About (2-benzamido-2-oxoethyl) (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate

(2-benzamido-2-oxoethyl) (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate (PubChem CID 7736379) has the molecular formula C18H13ClFNO4 and a molecular weight of 361.76 g/mol. Its IUPAC name is (2-benzamido-2-oxoethyl) (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-benzamido-2-oxoethyl) (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
PubChem CID7736379
Molecular FormulaC18H13ClFNO4
Molecular Weight361.76 g/mol
Exact Mass361.05
IUPAC Name(2-benzamido-2-oxoethyl) (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1c(F)cccc1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C18H13ClFNO4/c19-14-7-4-8-15(20)13(14)9-10-17(23)25-11-16(22)21-18(24)12-5-2-1-3-6-12/h1-10H,11H2,(H,21,22,24)/b10-9+
InChIKeyDEJNSOYLVKNTFG-MDZDMXLPSA-N
XLogP2.99
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.76
LogP ≤ 52.99
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-benzamido-2-oxoethyl) (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
The IUPAC name of (2-benzamido-2-oxoethyl) (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate (CID 7736379) is (2-benzamido-2-oxoethyl) (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate.
What is the SMILES notation for (2-benzamido-2-oxoethyl) (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
The canonical SMILES for (2-benzamido-2-oxoethyl) (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1c(F)cccc1Cl)NC(=O)c1ccccc1.
What is the InChIKey of (2-benzamido-2-oxoethyl) (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
The InChIKey is DEJNSOYLVKNTFG-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H13ClFNO4/c19-14-7-4-8-15(20)13(14)9-10-17(23)25-11-16(22)21-18(24)12-5-2-1-3-6-12/h1-10H,11H2,(H,21,22,24)/b10-9+.
What are the key properties of (2-benzamido-2-oxoethyl) (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
(2-benzamido-2-oxoethyl) (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate has a molecular weight of 361.76 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzamido-2-oxoethyl) (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7736379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).