(E)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-1-pyridin-4-ylprop-2-en-1-one

C19H13ClN2O3 — CID 39860503

IUPAC(E)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-1-pyridin-4-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cc2cc3c(cc2nc1Cl)OCCO3)c1ccncc1
InChIInChI=1S/C19H13ClN2O3/c20-19-13(1-2-16(23)12-3-5-21-6-4-12)9-14-10-17-18(11-15(14)22-19)25-8-7-24-17/h1-6,9-11H,7-8H2/b2-1+
InChIKeyRNGTUULBYPHCMV-OWOJBTEDSA-N
MW352.78 g/mol
LogP3.95
Rot. Bonds3

About (E)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-1-pyridin-4-ylprop-2-en-1-one

(E)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-1-pyridin-4-ylprop-2-en-1-one (PubChem CID 39860503) has the molecular formula C19H13ClN2O3 and a molecular weight of 352.78 g/mol. Its IUPAC name is (E)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-1-pyridin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-1-pyridin-4-ylprop-2-en-1-one
PubChem CID39860503
Molecular FormulaC19H13ClN2O3
Molecular Weight352.78 g/mol
Exact Mass352.06
IUPAC Name(E)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-1-pyridin-4-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cc2cc3c(cc2nc1Cl)OCCO3)c1ccncc1
InChIInChI=1S/C19H13ClN2O3/c20-19-13(1-2-16(23)12-3-5-21-6-4-12)9-14-10-17-18(11-15(14)22-19)25-8-7-24-17/h1-6,9-11H,7-8H2/b2-1+
InChIKeyRNGTUULBYPHCMV-OWOJBTEDSA-N
XLogP3.95
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-6,7-dimethoxyquinolin-3-yl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 6476747
(E)-3-(2-chloroquinolin-3-yl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 40564659
(E)-3-(2,5-dichlorophenyl)-1-pyridin-4-ylprop-2-en-1-one
CID 178162630
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-ylprop-2-en-1-one
CID 3581369
(E)-3-(2-chloro-6-methoxyquinolin-3-yl)-1-naphthalen-2-ylprop-2-en-1-one
CID 45257570
3-(2,4-dichlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one
CID 5194735
(E)-3-(2-methoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
CID 6262995
CID 71551368
CID 71551368
(E)-3-(2-chloroquinolin-3-yl)-1-pyridin-2-ylprop-2-en-1-one
CID 52952841
(E)-3-(2-chloroquinolin-3-yl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
CID 122188343
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 5028469
1-pyridin-4-yl-3-quinolin-2-ylprop-2-en-1-one
CID 74395294

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-1-pyridin-4-ylprop-2-en-1-one?
The IUPAC name of (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) is (E)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-1-pyridin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-1-pyridin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-1-pyridin-4-ylprop-2-en-1-one is O=C(/C=C/c1cc2cc3c(cc2nc1Cl)OCCO3)c1ccncc1.
What is the InChIKey of (E)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-1-pyridin-4-ylprop-2-en-1-one?
The InChIKey is RNGTUULBYPHCMV-OWOJBTEDSA-N. The full InChI is InChI=1S/C19H13ClN2O3/c20-19-13(1-2-16(23)12-3-5-21-6-4-12)9-14-10-17-18(11-15(14)22-19)25-8-7-24-17/h1-6,9-11H,7-8H2/b2-1+.
What are the key properties of (E)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-1-pyridin-4-ylprop-2-en-1-one?
(E)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-1-pyridin-4-ylprop-2-en-1-one has a molecular weight of 352.78 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-1-pyridin-4-ylprop-2-en-1-one is sourced from PubChem (CID 39860503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).