methyl (E)-3-(5-amino-2,4-dimethoxyphenyl)prop-2-enoate

C12H15NO4 — CID 166001564

IUPACmethyl (E)-3-(5-amino-2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(N)c(OC)cc1OC
InChIInChI=1S/C12H15NO4/c1-15-10-7-11(16-2)9(13)6-8(10)4-5-12(14)17-3/h4-7H,13H2,1-3H3/b5-4+
InChIKeyXLCUHUXKWHCWOY-SNAWJCMRSA-N
MW237.25 g/mol
LogP1.47
Rot. Bonds4

About methyl (E)-3-(5-amino-2,4-dimethoxyphenyl)prop-2-enoate

methyl (E)-3-(5-amino-2,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 166001564) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is methyl (E)-3-(5-amino-2,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(5-amino-2,4-dimethoxyphenyl)prop-2-enoate
PubChem CID166001564
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namemethyl (E)-3-(5-amino-2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(N)c(OC)cc1OC
InChIInChI=1S/C12H15NO4/c1-15-10-7-11(16-2)9(13)6-8(10)4-5-12(14)17-3/h4-7H,13H2,1-3H3/b5-4+
InChIKeyXLCUHUXKWHCWOY-SNAWJCMRSA-N
XLogP1.47
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-methoxy-5-methylphenyl)prop-2-enoate
CID 54032355
methyl 3-(2-methoxy-4-methylphenyl)prop-2-enoate
CID 74833578
methyl (E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoate
CID 42638371
methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 11240788
methyl (E)-3-[4-amino-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 20667123
ethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 91121602
methyl 3-(2-amino-4-chlorophenyl)prop-2-enoate
CID 54391756
methyl (E)-3-(2-amino-5-bromophenyl)prop-2-enoate
CID 12534991
methyl (E)-3-(2-formyl-4-methoxy-5-methylphenyl)prop-2-enoate
CID 59639436
3-(4-amino-2-fluoro-5-methoxyphenyl)prop-2-enoic acid
CID 169460734
methyl (E)-3-(2-amino-5-tert-butylphenyl)prop-2-enoate
CID 23003531
3-amino-4-(3-methoxy-3-oxoprop-1-enyl)benzoic acid
CID 169479298

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(5-amino-2,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(5-amino-2,4-dimethoxyphenyl)prop-2-enoate (CID 166001564) is methyl (E)-3-(5-amino-2,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(5-amino-2,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(5-amino-2,4-dimethoxyphenyl)prop-2-enoate is COC(=O)/C=C/c1cc(N)c(OC)cc1OC.
What is the InChIKey of methyl (E)-3-(5-amino-2,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is XLCUHUXKWHCWOY-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H15NO4/c1-15-10-7-11(16-2)9(13)6-8(10)4-5-12(14)17-3/h4-7H,13H2,1-3H3/b5-4+.
What are the key properties of methyl (E)-3-(5-amino-2,4-dimethoxyphenyl)prop-2-enoate?
methyl (E)-3-(5-amino-2,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 237.25 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(5-amino-2,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 166001564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).