(E)-3-(2-chloro-7-methylquinolin-3-yl)-1-pyridin-2-ylprop-2-en-1-one

C18H13ClN2O — CID 52952840

IUPAC(E)-3-(2-chloro-7-methylquinolin-3-yl)-1-pyridin-2-ylprop-2-en-1-one
SMILESCc1ccc2cc(/C=C/C(=O)c3ccccn3)c(Cl)nc2c1
InChIInChI=1S/C18H13ClN2O/c1-12-5-6-13-11-14(18(19)21-16(13)10-12)7-8-17(22)15-4-2-3-9-20-15/h2-11H,1H3/b8-7+
InChIKeyIWSNAMHYNBQIPS-BQYQJAHWSA-N
MW308.77 g/mol
LogP4.49
Rot. Bonds3

About (E)-3-(2-chloro-7-methylquinolin-3-yl)-1-pyridin-2-ylprop-2-en-1-one

(E)-3-(2-chloro-7-methylquinolin-3-yl)-1-pyridin-2-ylprop-2-en-1-one (PubChem CID 52952840) has the molecular formula C18H13ClN2O and a molecular weight of 308.77 g/mol. Its IUPAC name is (E)-3-(2-chloro-7-methylquinolin-3-yl)-1-pyridin-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chloro-7-methylquinolin-3-yl)-1-pyridin-2-ylprop-2-en-1-one
PubChem CID52952840
Molecular FormulaC18H13ClN2O
Molecular Weight308.77 g/mol
Exact Mass308.07
IUPAC Name(E)-3-(2-chloro-7-methylquinolin-3-yl)-1-pyridin-2-ylprop-2-en-1-one
SMILESCc1ccc2cc(/C=C/C(=O)c3ccccn3)c(Cl)nc2c1
InChIInChI=1S/C18H13ClN2O/c1-12-5-6-13-11-14(18(19)21-16(13)10-12)7-8-17(22)15-4-2-3-9-20-15/h2-11H,1H3/b8-7+
InChIKeyIWSNAMHYNBQIPS-BQYQJAHWSA-N
XLogP4.49
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-7-methylquinolin-3-yl)-1-pyridin-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(2-chloro-7-methylquinolin-3-yl)-1-pyridin-2-ylprop-2-en-1-one (CID 52952840) is (E)-3-(2-chloro-7-methylquinolin-3-yl)-1-pyridin-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chloro-7-methylquinolin-3-yl)-1-pyridin-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chloro-7-methylquinolin-3-yl)-1-pyridin-2-ylprop-2-en-1-one is Cc1ccc2cc(/C=C/C(=O)c3ccccn3)c(Cl)nc2c1.
What is the InChIKey of (E)-3-(2-chloro-7-methylquinolin-3-yl)-1-pyridin-2-ylprop-2-en-1-one?
The InChIKey is IWSNAMHYNBQIPS-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H13ClN2O/c1-12-5-6-13-11-14(18(19)21-16(13)10-12)7-8-17(22)15-4-2-3-9-20-15/h2-11H,1H3/b8-7+.
What are the key properties of (E)-3-(2-chloro-7-methylquinolin-3-yl)-1-pyridin-2-ylprop-2-en-1-one?
(E)-3-(2-chloro-7-methylquinolin-3-yl)-1-pyridin-2-ylprop-2-en-1-one has a molecular weight of 308.77 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-7-methylquinolin-3-yl)-1-pyridin-2-ylprop-2-en-1-one is sourced from PubChem (CID 52952840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).