methyl (E)-3-(5-chloro-2-methoxyanilino)prop-2-enoate

C11H12ClNO3 — CID 103233655

IUPACmethyl (E)-3-(5-chloro-2-methoxyanilino)prop-2-enoate
SMILESCOC(=O)/C=C/Nc1cc(Cl)ccc1OC
InChIInChI=1S/C11H12ClNO3/c1-15-10-4-3-8(12)7-9(10)13-6-5-11(14)16-2/h3-7,13H,1-2H3/b6-5+
InChIKeySKYHXEUTVTUFPD-AATRIKPKSA-N
MW241.67 g/mol
LogP2.45
Rot. Bonds4

About methyl (E)-3-(5-chloro-2-methoxyanilino)prop-2-enoate

methyl (E)-3-(5-chloro-2-methoxyanilino)prop-2-enoate (PubChem CID 103233655) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is methyl (E)-3-(5-chloro-2-methoxyanilino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(5-chloro-2-methoxyanilino)prop-2-enoate
PubChem CID103233655
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Namemethyl (E)-3-(5-chloro-2-methoxyanilino)prop-2-enoate
SMILESCOC(=O)/C=C/Nc1cc(Cl)ccc1OC
InChIInChI=1S/C11H12ClNO3/c1-15-10-4-3-8(12)7-9(10)13-6-5-11(14)16-2/h3-7,13H,1-2H3/b6-5+
InChIKeySKYHXEUTVTUFPD-AATRIKPKSA-N
XLogP2.45
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-(2,4-dichloroanilino)prop-2-enoate
CID 134105159
3-(5-chloro-2-methoxyanilino)-1-(4-phenylphenyl)prop-2-en-1-one
CID 5146329
(E)-3-(5-chloro-2-methoxyanilino)-1-thiophen-2-ylprop-2-en-1-one
CID 2210726
(E)-1-(2,4-dichlorophenyl)-3-(2-methoxyanilino)prop-2-en-1-one
CID 126182433
(5-chloro-2-methoxyphenyl)hydrazine;oxalic acid
CID 175007834
N-(5-chloro-2-methoxyphenyl)sulfamoyl chloride
CID 84760623
methyl (E)-3-(2-chloro-5-methylanilino)prop-2-enoate
CID 107636539
2-(5-chloro-2-methoxyanilino)-2-oxoacetate
CID 2300901
2-chloro-N-(5-chloro-2-methoxyphenyl)acetamide
CID 776663
2-(5-chloro-2-methoxyanilino)-3-methoxybutanoic acid
CID 112519910
1-(5-chloro-2-methoxyphenyl)-3-(cyanomethyl)urea
CID 108864649
methyl (E)-3-(4-chloro-2-formylphenoxy)prop-2-enoate
CID 102230344

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(5-chloro-2-methoxyanilino)prop-2-enoate?
The IUPAC name of methyl (E)-3-(5-chloro-2-methoxyanilino)prop-2-enoate (CID 103233655) is methyl (E)-3-(5-chloro-2-methoxyanilino)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(5-chloro-2-methoxyanilino)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(5-chloro-2-methoxyanilino)prop-2-enoate is COC(=O)/C=C/Nc1cc(Cl)ccc1OC.
What is the InChIKey of methyl (E)-3-(5-chloro-2-methoxyanilino)prop-2-enoate?
The InChIKey is SKYHXEUTVTUFPD-AATRIKPKSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-15-10-4-3-8(12)7-9(10)13-6-5-11(14)16-2/h3-7,13H,1-2H3/b6-5+.
What are the key properties of methyl (E)-3-(5-chloro-2-methoxyanilino)prop-2-enoate?
methyl (E)-3-(5-chloro-2-methoxyanilino)prop-2-enoate has a molecular weight of 241.67 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(5-chloro-2-methoxyanilino)prop-2-enoate is sourced from PubChem (CID 103233655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).