(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(6-chloro-2H-chromen-3-yl)-N-methylprop-2-enamide

C22H20BrClN2O3 — CID 26760889

IUPAC(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(6-chloro-2H-chromen-3-yl)-N-methylprop-2-enamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(=O)/C=C/C1=Cc2cc(Cl)ccc2OC1
InChIInChI=1S/C22H20BrClN2O3/c1-14-9-17(23)4-6-19(14)25-21(27)12-26(2)22(28)8-3-15-10-16-11-18(24)5-7-20(16)29-13-15/h3-11H,12-13H2,1-2H3,(H,25,27)/b8-3+
InChIKeyKJQITMXYKPDKAC-FPYGCLRLSA-N
MW475.77 g/mol
LogP4.84
Rot. Bonds5

About (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(6-chloro-2H-chromen-3-yl)-N-methylprop-2-enamide

(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(6-chloro-2H-chromen-3-yl)-N-methylprop-2-enamide (PubChem CID 26760889) has the molecular formula C22H20BrClN2O3 and a molecular weight of 475.77 g/mol. Its IUPAC name is (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(6-chloro-2H-chromen-3-yl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(6-chloro-2H-chromen-3-yl)-N-methylprop-2-enamide
PubChem CID26760889
Molecular FormulaC22H20BrClN2O3
Molecular Weight475.77 g/mol
Exact Mass474.03
IUPAC Name(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(6-chloro-2H-chromen-3-yl)-N-methylprop-2-enamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(=O)/C=C/C1=Cc2cc(Cl)ccc2OC1
InChIInChI=1S/C22H20BrClN2O3/c1-14-9-17(23)4-6-19(14)25-21(27)12-26(2)22(28)8-3-15-10-16-11-18(24)5-7-20(16)29-13-15/h3-11H,12-13H2,1-2H3,(H,25,27)/b8-3+
InChIKeyKJQITMXYKPDKAC-FPYGCLRLSA-N
XLogP4.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.77
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-N-methylprop-2-enamide
CID 26904753
5-bromo-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-chloro-N-methylbenzamide
CID 26904812
(E)-3-(6-chloro-2H-chromen-3-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 46192582
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 26678370
(E)-3-(6-chloro-2H-chromen-3-yl)-N-ethyl-N-(2-hydroxyethyl)prop-2-enamide
CID 110886570
(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(5-chloro-2-methylphenyl)propanamide
CID 25490882
2-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]benzamide
CID 9399460
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-chloro-N-methylthiophene-2-carboxamide
CID 26678374
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-methylprop-2-enamide
CID 26678350
(E)-3-(6-chloro-2H-chromen-3-yl)-1-(5-methylfuran-2-yl)prop-2-en-1-one
CID 60586277
2-[4-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 134025024
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(4-chlorophenoxy)-N-methylpropanamide
CID 55332635

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(6-chloro-2H-chromen-3-yl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(6-chloro-2H-chromen-3-yl)-N-methylprop-2-enamide (CID 26760889) is (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(6-chloro-2H-chromen-3-yl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(6-chloro-2H-chromen-3-yl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(6-chloro-2H-chromen-3-yl)-N-methylprop-2-enamide is Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)/C=C/C1=Cc2cc(Cl)ccc2OC1.
What is the InChIKey of (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(6-chloro-2H-chromen-3-yl)-N-methylprop-2-enamide?
The InChIKey is KJQITMXYKPDKAC-FPYGCLRLSA-N. The full InChI is InChI=1S/C22H20BrClN2O3/c1-14-9-17(23)4-6-19(14)25-21(27)12-26(2)22(28)8-3-15-10-16-11-18(24)5-7-20(16)29-13-15/h3-11H,12-13H2,1-2H3,(H,25,27)/b8-3+.
What are the key properties of (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(6-chloro-2H-chromen-3-yl)-N-methylprop-2-enamide?
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(6-chloro-2H-chromen-3-yl)-N-methylprop-2-enamide has a molecular weight of 475.77 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(6-chloro-2H-chromen-3-yl)-N-methylprop-2-enamide is sourced from PubChem (CID 26760889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).