[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate

C20H12Cl4N2O3 — CID 16607830

IUPAC[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc2cccnc12)Nc1c(Cl)c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C20H12Cl4N2O3/c21-13-9-14(22)18(24)20(17(13)23)26-15(27)10-29-16(28)7-6-12-4-1-3-11-5-2-8-25-19(11)12/h1-9H,10H2,(H,26,27)/b7-6+
InChIKeyNIGKPXVPAFTAQE-VOTSOKGWSA-N
MW470.14 g/mol
LogP6.04
Rot. Bonds5

About [2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate

[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate (PubChem CID 16607830) has the molecular formula C20H12Cl4N2O3 and a molecular weight of 470.14 g/mol. Its IUPAC name is [2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
PubChem CID16607830
Molecular FormulaC20H12Cl4N2O3
Molecular Weight470.14 g/mol
Exact Mass467.96
IUPAC Name[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc2cccnc12)Nc1c(Cl)c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C20H12Cl4N2O3/c21-13-9-14(22)18(24)20(17(13)23)26-15(27)10-29-16(28)7-6-12-4-1-3-11-5-2-8-25-19(11)12/h1-9H,10H2,(H,26,27)/b7-6+
InChIKeyNIGKPXVPAFTAQE-VOTSOKGWSA-N
XLogP6.04
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.14
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607705
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16617741
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607687
[2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607850
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607713
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608076
[2-(2-benzylanilino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607846
[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608277
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 55562408
(3,3-dimethyl-2-oxobutyl) (E)-3-quinolin-8-ylprop-2-enoate
CID 16607648
[2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 6219278
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607784

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The IUPAC name of [2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate (CID 16607830) is [2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The canonical SMILES for [2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate is O=C(COC(=O)/C=C/c1cccc2cccnc12)Nc1c(Cl)c(Cl)cc(Cl)c1Cl.
What is the InChIKey of [2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The InChIKey is NIGKPXVPAFTAQE-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H12Cl4N2O3/c21-13-9-14(22)18(24)20(17(13)23)26-15(27)10-29-16(28)7-6-12-4-1-3-11-5-2-8-25-19(11)12/h1-9H,10H2,(H,26,27)/b7-6+.
What are the key properties of [2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate?
[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate has a molecular weight of 470.14 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate is sourced from PubChem (CID 16607830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).