methyl 2-[[2-[4-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoylamino]phenyl]acetyl]amino]acetate

C21H19ClN2O6 — CID 55781466

IUPACmethyl 2-[[2-[4-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoylamino]phenyl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)Cc1ccc(NC(=O)C=Cc2cc(Cl)c3c(c2)OCO3)cc1
InChIInChI=1S/C21H19ClN2O6/c1-28-20(27)11-23-19(26)10-13-2-5-15(6-3-13)24-18(25)7-4-14-8-16(22)21-17(9-14)29-12-30-21/h2-9H,10-12H2,1H3,(H,23,26)(H,24,25)
InChIKeyQJERJDLGXVFMFG-UHFFFAOYSA-N
MW430.84 g/mol
LogP2.55
Rot. Bonds7

About methyl 2-[[2-[4-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoylamino]phenyl]acetyl]amino]acetate

methyl 2-[[2-[4-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoylamino]phenyl]acetyl]amino]acetate (PubChem CID 55781466) has the molecular formula C21H19ClN2O6 and a molecular weight of 430.84 g/mol. Its IUPAC name is methyl 2-[[2-[4-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoylamino]phenyl]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoylamino]phenyl]acetyl]amino]acetate
PubChem CID55781466
Molecular FormulaC21H19ClN2O6
Molecular Weight430.84 g/mol
Exact Mass430.09
IUPAC Namemethyl 2-[[2-[4-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoylamino]phenyl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)Cc1ccc(NC(=O)C=Cc2cc(Cl)c3c(c2)OCO3)cc1
InChIInChI=1S/C21H19ClN2O6/c1-28-20(27)11-23-19(26)10-13-2-5-15(6-3-13)24-18(25)7-4-14-8-16(22)21-17(9-14)29-12-30-21/h2-9H,10-12H2,1H3,(H,23,26)(H,24,25)
InChIKeyQJERJDLGXVFMFG-UHFFFAOYSA-N
XLogP2.55
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[4-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoylamino]phenyl]acetyl]amino]acetate with MolForge

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Related Compounds

S-[4-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56533250
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)prop-2-enamide
CID 30453755
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-prop-2-ynylprop-2-enamide
CID 47110854
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 9483458
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-fluoro-5-methylphenyl)prop-2-enamide
CID 26701072
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 30450464
methyl 2-[[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetate
CID 55962401
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide
CID 9261124
methyl 5-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]furan-2-carboxylate
CID 8661183
N-tert-butyl-2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzamide
CID 98932077
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-propan-2-ylprop-2-enamide
CID 46817109
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 134016435

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoylamino]phenyl]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[4-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoylamino]phenyl]acetyl]amino]acetate (CID 55781466) is methyl 2-[[2-[4-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoylamino]phenyl]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[4-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoylamino]phenyl]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[4-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoylamino]phenyl]acetyl]amino]acetate is COC(=O)CNC(=O)Cc1ccc(NC(=O)C=Cc2cc(Cl)c3c(c2)OCO3)cc1.
What is the InChIKey of methyl 2-[[2-[4-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoylamino]phenyl]acetyl]amino]acetate?
The InChIKey is QJERJDLGXVFMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O6/c1-28-20(27)11-23-19(26)10-13-2-5-15(6-3-13)24-18(25)7-4-14-8-16(22)21-17(9-14)29-12-30-21/h2-9H,10-12H2,1H3,(H,23,26)(H,24,25).
What are the key properties of methyl 2-[[2-[4-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoylamino]phenyl]acetyl]amino]acetate?
methyl 2-[[2-[4-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoylamino]phenyl]acetyl]amino]acetate has a molecular weight of 430.84 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoylamino]phenyl]acetyl]amino]acetate is sourced from PubChem (CID 55781466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).