(E)-3-[4,5-dimethoxy-2-(methylamino)phenyl]-2-methylprop-2-enoic acid

C13H17NO4 — CID 18348021

IUPAC(E)-3-[4,5-dimethoxy-2-(methylamino)phenyl]-2-methylprop-2-enoic acid
SMILESCNc1cc(OC)c(OC)cc1/C=C(\C)C(=O)O
InChIInChI=1S/C13H17NO4/c1-8(13(15)16)5-9-6-11(17-3)12(18-4)7-10(9)14-2/h5-7,14H,1-4H3,(H,15,16)/b8-5+
InChIKeyZPXFQGVSYZKLHS-VMPITWQZSA-N
MW251.28 g/mol
LogP2.23
Rot. Bonds5

About (E)-3-[4,5-dimethoxy-2-(methylamino)phenyl]-2-methylprop-2-enoic acid

(E)-3-[4,5-dimethoxy-2-(methylamino)phenyl]-2-methylprop-2-enoic acid (PubChem CID 18348021) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (E)-3-[4,5-dimethoxy-2-(methylamino)phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4,5-dimethoxy-2-(methylamino)phenyl]-2-methylprop-2-enoic acid
PubChem CID18348021
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(E)-3-[4,5-dimethoxy-2-(methylamino)phenyl]-2-methylprop-2-enoic acid
SMILESCNc1cc(OC)c(OC)cc1/C=C(\C)C(=O)O
InChIInChI=1S/C13H17NO4/c1-8(13(15)16)5-9-6-11(17-3)12(18-4)7-10(9)14-2/h5-7,14H,1-4H3,(H,15,16)/b8-5+
InChIKeyZPXFQGVSYZKLHS-VMPITWQZSA-N
XLogP2.23
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4,5-dimethoxy-2-(methylamino)phenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[4,5-dimethoxy-2-(methylamino)phenyl]-2-methylprop-2-enoic acid (CID 18348021) is (E)-3-[4,5-dimethoxy-2-(methylamino)phenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4,5-dimethoxy-2-(methylamino)phenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4,5-dimethoxy-2-(methylamino)phenyl]-2-methylprop-2-enoic acid is CNc1cc(OC)c(OC)cc1/C=C(\C)C(=O)O.
What is the InChIKey of (E)-3-[4,5-dimethoxy-2-(methylamino)phenyl]-2-methylprop-2-enoic acid?
The InChIKey is ZPXFQGVSYZKLHS-VMPITWQZSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8(13(15)16)5-9-6-11(17-3)12(18-4)7-10(9)14-2/h5-7,14H,1-4H3,(H,15,16)/b8-5+.
What are the key properties of (E)-3-[4,5-dimethoxy-2-(methylamino)phenyl]-2-methylprop-2-enoic acid?
(E)-3-[4,5-dimethoxy-2-(methylamino)phenyl]-2-methylprop-2-enoic acid has a molecular weight of 251.28 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4,5-dimethoxy-2-(methylamino)phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 18348021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).