[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate

C21H16ClNO6 — CID 8674005

IUPAC[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C1CCc2cc(C(=O)COC(=O)/C=C/c3cc(Cl)c4c(c3)OCO4)ccc2N1
InChIInChI=1S/C21H16ClNO6/c22-15-7-12(8-18-21(15)29-11-28-18)1-6-20(26)27-10-17(24)14-2-4-16-13(9-14)3-5-19(25)23-16/h1-2,4,6-9H,3,5,10-11H2,(H,23,25)/b6-1+
InChIKeyKKOWEVLQBHABRD-LZCJLJQNSA-N
MW413.81 g/mol
LogP3.39
Rot. Bonds5

About [2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate

[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 8674005) has the molecular formula C21H16ClNO6 and a molecular weight of 413.81 g/mol. Its IUPAC name is [2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID8674005
Molecular FormulaC21H16ClNO6
Molecular Weight413.81 g/mol
Exact Mass413.07
IUPAC Name[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C1CCc2cc(C(=O)COC(=O)/C=C/c3cc(Cl)c4c(c3)OCO4)ccc2N1
InChIInChI=1S/C21H16ClNO6/c22-15-7-12(8-18-21(15)29-11-28-18)1-6-20(26)27-10-17(24)14-2-4-16-13(9-14)3-5-19(25)23-16/h1-2,4,6-9H,3,5,10-11H2,(H,23,25)/b6-1+
InChIKeyKKOWEVLQBHABRD-LZCJLJQNSA-N
XLogP3.39
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.81
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8673961
phenacyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660952
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8673995
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660962
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8632956
[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 9338353
(3-methyloxetan-3-yl)methyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 72684841
[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 3,5-dichloro-4-methoxybenzoate
CID 9126270
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660874
[2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660917
[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660916
[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8632969

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate (CID 8674005) is [2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate is O=C1CCc2cc(C(=O)COC(=O)/C=C/c3cc(Cl)c4c(c3)OCO4)ccc2N1.
What is the InChIKey of [2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is KKOWEVLQBHABRD-LZCJLJQNSA-N. The full InChI is InChI=1S/C21H16ClNO6/c22-15-7-12(8-18-21(15)29-11-28-18)1-6-20(26)27-10-17(24)14-2-4-16-13(9-14)3-5-19(25)23-16/h1-2,4,6-9H,3,5,10-11H2,(H,23,25)/b6-1+.
What are the key properties of [2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 413.81 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 8674005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).