methyl (Z)-2-(5-amino-2-methylphenoxy)-3-methoxyprop-2-enoate

C12H15NO4 — CID 163608092

IUPACmethyl (Z)-2-(5-amino-2-methylphenoxy)-3-methoxyprop-2-enoate
SMILESCO/C=C(\Oc1cc(N)ccc1C)C(=O)OC
InChIInChI=1S/C12H15NO4/c1-8-4-5-9(13)6-10(8)17-11(7-15-2)12(14)16-3/h4-7H,13H2,1-3H3/b11-7-
InChIKeyHDNMBFBNECBJSO-XFFZJAGNSA-N
MW237.25 g/mol
LogP1.62
Rot. Bonds4

About methyl (Z)-2-(5-amino-2-methylphenoxy)-3-methoxyprop-2-enoate

methyl (Z)-2-(5-amino-2-methylphenoxy)-3-methoxyprop-2-enoate (PubChem CID 163608092) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is methyl (Z)-2-(5-amino-2-methylphenoxy)-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(5-amino-2-methylphenoxy)-3-methoxyprop-2-enoate
PubChem CID163608092
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namemethyl (Z)-2-(5-amino-2-methylphenoxy)-3-methoxyprop-2-enoate
SMILESCO/C=C(\Oc1cc(N)ccc1C)C(=O)OC
InChIInChI=1S/C12H15NO4/c1-8-4-5-9(13)6-10(8)17-11(7-15-2)12(14)16-3/h4-7H,13H2,1-3H3/b11-7-
InChIKeyHDNMBFBNECBJSO-XFFZJAGNSA-N
XLogP1.62
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 ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-2-[5-(4,4-dimethylcyclohexyl)-2-methylphenoxy]-3-methoxyprop-2-enoate
CID 164834256
methyl (Z)-2-[5-(3-chloropyrazol-1-yl)-2-methylphenoxy]-3-methoxyprop-2-enoate
CID 162486638
methyl (Z)-2-(5-acetyl-2-methylphenoxy)-3-hydroxyprop-2-enoate
CID 70257408
methyl 5-bromo-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate
CID 70193231
methyl 2-(5-amino-2-methylphenoxy)acetate
CID 43520245
methyl 2-(2-methylphenoxy)but-2-enoate
CID 57165556
methyl 2-[2-(bromomethyl)-4-chlorophenoxy]-3-methoxyprop-2-enoate
CID 57021019
methyl 2-[5-[N-[[(2,3-dimethylphenyl)-dimethylsilyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]-3-methoxyprop-2-enoate
CID 139842992
ethane;methane;3-methoxy-4-methylaniline
CID 144516222
methyl (E)-2-[4-chloro-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-methoxyprop-2-enoate
CID 70194043
methyl 4-(4-amino-2-methoxyphenyl)sulfanyl-2-ethylbut-2-enoate
CID 79829730
dimethyl (E)-2-(2-methylphenoxy)but-2-enedioate
CID 14569248

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(5-amino-2-methylphenoxy)-3-methoxyprop-2-enoate?
The IUPAC name of methyl (Z)-2-(5-amino-2-methylphenoxy)-3-methoxyprop-2-enoate (CID 163608092) is methyl (Z)-2-(5-amino-2-methylphenoxy)-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-(5-amino-2-methylphenoxy)-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (Z)-2-(5-amino-2-methylphenoxy)-3-methoxyprop-2-enoate is CO/C=C(\Oc1cc(N)ccc1C)C(=O)OC.
What is the InChIKey of methyl (Z)-2-(5-amino-2-methylphenoxy)-3-methoxyprop-2-enoate?
The InChIKey is HDNMBFBNECBJSO-XFFZJAGNSA-N. The full InChI is InChI=1S/C12H15NO4/c1-8-4-5-9(13)6-10(8)17-11(7-15-2)12(14)16-3/h4-7H,13H2,1-3H3/b11-7-.
What are the key properties of methyl (Z)-2-(5-amino-2-methylphenoxy)-3-methoxyprop-2-enoate?
methyl (Z)-2-(5-amino-2-methylphenoxy)-3-methoxyprop-2-enoate has a molecular weight of 237.25 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(5-amino-2-methylphenoxy)-3-methoxyprop-2-enoate is sourced from PubChem (CID 163608092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).