(E)-3-(2-chloroquinolin-3-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one

C20H16ClNO3 — CID 10522036

IUPAC(E)-3-(2-chloroquinolin-3-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cc3ccccc3nc2Cl)cc1OC
InChIInChI=1S/C20H16ClNO3/c1-24-18-10-8-14(12-19(18)25-2)17(23)9-7-15-11-13-5-3-4-6-16(13)22-20(15)21/h3-12H,1-2H3/b9-7+
InChIKeyLKLJCPMWOOHEMD-VQHVLOKHSA-N
MW353.81 g/mol
LogP4.80
Rot. Bonds5

About (E)-3-(2-chloroquinolin-3-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one

(E)-3-(2-chloroquinolin-3-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 10522036) has the molecular formula C20H16ClNO3 and a molecular weight of 353.81 g/mol. Its IUPAC name is (E)-3-(2-chloroquinolin-3-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chloroquinolin-3-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID10522036
Molecular FormulaC20H16ClNO3
Molecular Weight353.81 g/mol
Exact Mass353.08
IUPAC Name(E)-3-(2-chloroquinolin-3-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cc3ccccc3nc2Cl)cc1OC
InChIInChI=1S/C20H16ClNO3/c1-24-18-10-8-14(12-19(18)25-2)17(23)9-7-15-11-13-5-3-4-6-16(13)22-20(15)21/h3-12H,1-2H3/b9-7+
InChIKeyLKLJCPMWOOHEMD-VQHVLOKHSA-N
XLogP4.80
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloroquinolin-3-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chloroquinolin-3-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one (CID 10522036) is (E)-3-(2-chloroquinolin-3-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chloroquinolin-3-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chloroquinolin-3-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2cc3ccccc3nc2Cl)cc1OC.
What is the InChIKey of (E)-3-(2-chloroquinolin-3-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is LKLJCPMWOOHEMD-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H16ClNO3/c1-24-18-10-8-14(12-19(18)25-2)17(23)9-7-15-11-13-5-3-4-6-16(13)22-20(15)21/h3-12H,1-2H3/b9-7+.
What are the key properties of (E)-3-(2-chloroquinolin-3-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
(E)-3-(2-chloroquinolin-3-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 353.81 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloroquinolin-3-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 10522036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).