(E)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-1-(4-chlorophenyl)prop-2-en-1-one

C20H15Cl2NO3 — CID 6476747

IUPAC(E)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-1-(4-chlorophenyl)prop-2-en-1-one
SMILESCOc1cc2cc(/C=C/C(=O)c3ccc(Cl)cc3)c(Cl)nc2cc1OC
InChIInChI=1S/C20H15Cl2NO3/c1-25-18-10-14-9-13(20(22)23-16(14)11-19(18)26-2)5-8-17(24)12-3-6-15(21)7-4-12/h3-11H,1-2H3/b8-5+
InChIKeyIPYTYGYGPSVQDB-VMPITWQZSA-N
MW388.25 g/mol
LogP5.45
Rot. Bonds5

About (E)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-1-(4-chlorophenyl)prop-2-en-1-one

(E)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-1-(4-chlorophenyl)prop-2-en-1-one (PubChem CID 6476747) has the molecular formula C20H15Cl2NO3 and a molecular weight of 388.25 g/mol. Its IUPAC name is (E)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-1-(4-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-1-(4-chlorophenyl)prop-2-en-1-one
PubChem CID6476747
Molecular FormulaC20H15Cl2NO3
Molecular Weight388.25 g/mol
Exact Mass387.04
IUPAC Name(E)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-1-(4-chlorophenyl)prop-2-en-1-one
SMILESCOc1cc2cc(/C=C/C(=O)c3ccc(Cl)cc3)c(Cl)nc2cc1OC
InChIInChI=1S/C20H15Cl2NO3/c1-25-18-10-14-9-13(20(22)23-16(14)11-19(18)26-2)5-8-17(24)12-3-6-15(21)7-4-12/h3-11H,1-2H3/b8-5+
InChIKeyIPYTYGYGPSVQDB-VMPITWQZSA-N
XLogP5.45
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.25
LogP ≤ 55.45
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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Related Compounds

(E)-3-(2-chloro-6-methoxyquinolin-3-yl)-1-naphthalen-2-ylprop-2-en-1-one
CID 45257570
(E)-3-(5-bromo-2-methoxyphenyl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5346121
1-(4-chlorophenyl)-3-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 54369733
2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-4-methoxybenzaldehyde
CID 50922958
CID 71551368
CID 71551368
[2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 5090250
(E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione
CID 102100444
[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6267532
(E)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-1-pyridin-4-ylprop-2-en-1-one
CID 39860503
(E)-3-(4-chloro-2,3-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 134884858
(E)-3-(2,4-dimethoxyphenyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557240
methyl 6-chloro-5-[(E)-3-oxo-3-phenylprop-1-enyl]pyridine-2-carboxylate
CID 86580035

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-1-(4-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-1-(4-chlorophenyl)prop-2-en-1-one (CID 6476747) is (E)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-1-(4-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-1-(4-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-1-(4-chlorophenyl)prop-2-en-1-one is COc1cc2cc(/C=C/C(=O)c3ccc(Cl)cc3)c(Cl)nc2cc1OC.
What is the InChIKey of (E)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-1-(4-chlorophenyl)prop-2-en-1-one?
The InChIKey is IPYTYGYGPSVQDB-VMPITWQZSA-N. The full InChI is InChI=1S/C20H15Cl2NO3/c1-25-18-10-14-9-13(20(22)23-16(14)11-19(18)26-2)5-8-17(24)12-3-6-15(21)7-4-12/h3-11H,1-2H3/b8-5+.
What are the key properties of (E)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-1-(4-chlorophenyl)prop-2-en-1-one?
(E)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-1-(4-chlorophenyl)prop-2-en-1-one has a molecular weight of 388.25 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-1-(4-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 6476747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).