2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]acetic acid

C21H23NO8 — CID 67103294

IUPAC2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]acetic acid
SMILESCOc1cc(OC)c(/C=C/C(=O)Nc2ccc(OC)c(OCC(=O)O)c2)c(OC)c1
InChIInChI=1S/C21H23NO8/c1-26-14-10-17(28-3)15(18(11-14)29-4)6-8-20(23)22-13-5-7-16(27-2)19(9-13)30-12-21(24)25/h5-11H,12H2,1-4H3,(H,22,23)(H,24,25)/b8-6+
InChIKeyIDNFUPQGLCEXDH-SOFGYWHQSA-N
MW417.41 g/mol
LogP2.84
Rot. Bonds10

About 2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]acetic acid

2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]acetic acid (PubChem CID 67103294) has the molecular formula C21H23NO8 and a molecular weight of 417.41 g/mol. Its IUPAC name is 2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]acetic acid
PubChem CID67103294
Molecular FormulaC21H23NO8
Molecular Weight417.41 g/mol
Exact Mass417.14
IUPAC Name2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]acetic acid
SMILESCOc1cc(OC)c(/C=C/C(=O)Nc2ccc(OC)c(OCC(=O)O)c2)c(OC)c1
InChIInChI=1S/C21H23NO8/c1-26-14-10-17(28-3)15(18(11-14)29-4)6-8-20(23)22-13-5-7-16(27-2)19(9-13)30-12-21(24)25/h5-11H,12H2,1-4H3,(H,22,23)(H,24,25)/b8-6+
InChIKeyIDNFUPQGLCEXDH-SOFGYWHQSA-N
XLogP2.84
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]-3-oxopropanoic acid
CID 11419427
[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] 2-hydroxyacetate
CID 67102694
[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] trifluoromethanesulfonate
CID 91601755
[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] dihydrogen phosphate
CID 67102938
[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] benzoate
CID 67103271
N-(3-amino-4-methoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enamide
CID 68957635
3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]anilino]propanoic acid
CID 10342644
(E)-N-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enamide
CID 67102748
2-hydroxy-2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid
CID 87270050
2-hydroxy-2-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]propanoic acid
CID 67103062
2-hydroxy-3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanoic acid
CID 87270117
(E)-N-[4-methoxy-3-(trifluoromethylsulfonylamino)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enamide
CID 10345448

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]acetic acid?
The IUPAC name of 2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]acetic acid (CID 67103294) is 2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]acetic acid is COc1cc(OC)c(/C=C/C(=O)Nc2ccc(OC)c(OCC(=O)O)c2)c(OC)c1.
What is the InChIKey of 2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]acetic acid?
The InChIKey is IDNFUPQGLCEXDH-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H23NO8/c1-26-14-10-17(28-3)15(18(11-14)29-4)6-8-20(23)22-13-5-7-16(27-2)19(9-13)30-12-21(24)25/h5-11H,12H2,1-4H3,(H,22,23)(H,24,25)/b8-6+.
What are the key properties of 2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]acetic acid?
2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]acetic acid has a molecular weight of 417.41 g/mol, XLogP of 2.84, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]acetic acid is sourced from PubChem (CID 67103294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).