ethyl (E)-3-(2-chloro-3,4,5,6-tetramethoxyphenyl)-2-methylprop-2-enoate

C16H21ClO6 — CID 46179966

IUPACethyl (E)-3-(2-chloro-3,4,5,6-tetramethoxyphenyl)-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1c(Cl)c(OC)c(OC)c(OC)c1OC
InChIInChI=1S/C16H21ClO6/c1-7-23-16(18)9(2)8-10-11(17)13(20-4)15(22-6)14(21-5)12(10)19-3/h8H,7H2,1-6H3/b9-8+
InChIKeyAXVCONSKPUVXET-CMDGGOBGSA-N
MW344.79 g/mol
LogP3.34
Rot. Bonds7

About ethyl (E)-3-(2-chloro-3,4,5,6-tetramethoxyphenyl)-2-methylprop-2-enoate

ethyl (E)-3-(2-chloro-3,4,5,6-tetramethoxyphenyl)-2-methylprop-2-enoate (PubChem CID 46179966) has the molecular formula C16H21ClO6 and a molecular weight of 344.79 g/mol. Its IUPAC name is ethyl (E)-3-(2-chloro-3,4,5,6-tetramethoxyphenyl)-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-chloro-3,4,5,6-tetramethoxyphenyl)-2-methylprop-2-enoate
PubChem CID46179966
Molecular FormulaC16H21ClO6
Molecular Weight344.79 g/mol
Exact Mass344.10
IUPAC Nameethyl (E)-3-(2-chloro-3,4,5,6-tetramethoxyphenyl)-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1c(Cl)c(OC)c(OC)c(OC)c1OC
InChIInChI=1S/C16H21ClO6/c1-7-23-16(18)9(2)8-10-11(17)13(20-4)15(22-6)14(21-5)12(10)19-3/h8H,7H2,1-6H3/b9-8+
InChIKeyAXVCONSKPUVXET-CMDGGOBGSA-N
XLogP3.34
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.79
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-3-(1,3,4-trimethoxynaphthalen-2-yl)prop-2-enoate
CID 75164211
ethyl 3-(3-bromo-1,4-dimethoxynaphthalen-2-yl)-2-methylprop-2-enoate
CID 75164236
ethyl (E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methylprop-2-enoate
CID 139784419
ethyl (E)-2-methyl-3-(2-methyl-1-benzofuran-3-yl)prop-2-enoate
CID 104503814
ethyl 2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 104503671
ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-2-methylprop-2-enoate
CID 67318536
ethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate
CID 154114585
ethyl 3-(2,4-dichloro-1,3-thiazol-5-yl)-2-methylprop-2-enoate
CID 104503401
ethyl 3-amino-2-methylprop-2-enoate
CID 54558291
ethyl (E)-3-(3-methoxyphenyl)-2-methylprop-2-enoate
CID 104503715
ethyl (E)-2-methyl-4-(2,3,5,6-tetramethoxyphenyl)but-2-enoate
CID 10567984
ethyl (E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enoate
CID 15311955

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2-chloro-3,4,5,6-tetramethoxyphenyl)-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-(2-chloro-3,4,5,6-tetramethoxyphenyl)-2-methylprop-2-enoate (CID 46179966) is ethyl (E)-3-(2-chloro-3,4,5,6-tetramethoxyphenyl)-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-chloro-3,4,5,6-tetramethoxyphenyl)-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-chloro-3,4,5,6-tetramethoxyphenyl)-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/c1c(Cl)c(OC)c(OC)c(OC)c1OC.
What is the InChIKey of ethyl (E)-3-(2-chloro-3,4,5,6-tetramethoxyphenyl)-2-methylprop-2-enoate?
The InChIKey is AXVCONSKPUVXET-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H21ClO6/c1-7-23-16(18)9(2)8-10-11(17)13(20-4)15(22-6)14(21-5)12(10)19-3/h8H,7H2,1-6H3/b9-8+.
What are the key properties of ethyl (E)-3-(2-chloro-3,4,5,6-tetramethoxyphenyl)-2-methylprop-2-enoate?
ethyl (E)-3-(2-chloro-3,4,5,6-tetramethoxyphenyl)-2-methylprop-2-enoate has a molecular weight of 344.79 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-chloro-3,4,5,6-tetramethoxyphenyl)-2-methylprop-2-enoate is sourced from PubChem (CID 46179966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).