(E)-N-[2-(4-chlorophenyl)ethyl]-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide

C20H17ClN2O2 — CID 110412791

IUPAC(E)-N-[2-(4-chlorophenyl)ethyl]-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide
SMILESO=C(/C=C/c1cc2ccccc2[nH]c1=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN2O2/c21-17-8-5-14(6-9-17)11-12-22-19(24)10-7-16-13-15-3-1-2-4-18(15)23-20(16)25/h1-10,13H,11-12H2,(H,22,24)(H,23,25)/b10-7+
InChIKeyZNEDALLBNGQLOJ-JXMROGBWSA-N
MW352.82 g/mol
LogP3.55
Rot. Bonds5

About (E)-N-[2-(4-chlorophenyl)ethyl]-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide

(E)-N-[2-(4-chlorophenyl)ethyl]-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide (PubChem CID 110412791) has the molecular formula C20H17ClN2O2 and a molecular weight of 352.82 g/mol. Its IUPAC name is (E)-N-[2-(4-chlorophenyl)ethyl]-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-chlorophenyl)ethyl]-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide
PubChem CID110412791
Molecular FormulaC20H17ClN2O2
Molecular Weight352.82 g/mol
Exact Mass352.10
IUPAC Name(E)-N-[2-(4-chlorophenyl)ethyl]-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide
SMILESO=C(/C=C/c1cc2ccccc2[nH]c1=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN2O2/c21-17-8-5-14(6-9-17)11-12-22-19(24)10-7-16-13-15-3-1-2-4-18(15)23-20(16)25/h1-10,13H,11-12H2,(H,22,24)(H,23,25)/b10-7+
InChIKeyZNEDALLBNGQLOJ-JXMROGBWSA-N
XLogP3.55
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 53.55
H-Bond Donors ≤ 52
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)-N-[2-(4-chlorophenyl)ethyl]-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-chlorophenyl)ethyl]-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide (CID 110412791) is (E)-N-[2-(4-chlorophenyl)ethyl]-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-chlorophenyl)ethyl]-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-chlorophenyl)ethyl]-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide is O=C(/C=C/c1cc2ccccc2[nH]c1=O)NCCc1ccc(Cl)cc1.
What is the InChIKey of (E)-N-[2-(4-chlorophenyl)ethyl]-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide?
The InChIKey is ZNEDALLBNGQLOJ-JXMROGBWSA-N. The full InChI is InChI=1S/C20H17ClN2O2/c21-17-8-5-14(6-9-17)11-12-22-19(24)10-7-16-13-15-3-1-2-4-18(15)23-20(16)25/h1-10,13H,11-12H2,(H,22,24)(H,23,25)/b10-7+.
What are the key properties of (E)-N-[2-(4-chlorophenyl)ethyl]-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide?
(E)-N-[2-(4-chlorophenyl)ethyl]-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide has a molecular weight of 352.82 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-chlorophenyl)ethyl]-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide is sourced from PubChem (CID 110412791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).