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

C22H23NO9 — CID 11419427

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

3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]-3-oxopropanoic acid (PubChem CID 11419427) has the molecular formula C22H23NO9 and a molecular weight of 445.42 g/mol. Its IUPAC name is 3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]-3-oxopropanoic acid
• PubChem CID: 11419427
• Molecular Formula: C22H23NO9
• Molecular Weight: 445.42 g/mol
• Exact Mass: 445.14
• IUPAC Name: 3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]-3-oxopropanoic acid
• SMILES: COc1cc(OC)c(/C=C/C(=O)Nc2ccc(OC)c(OC(=O)CC(=O)O)c2)c(OC)c1
• InChI: InChI=1S/C22H23NO9/c1-28-14-10-17(30-3)15(18(11-14)31-4)6-8-20(24)23-13-5-7-16(29-2)19(9-13)32-22(27)12-21(25)26/h5-11H,12H2,1-4H3,(H,23,24)(H,25,26)/b8-6+
• InChIKey: PJGGKHBOFQFGHB-SOFGYWHQSA-N
• XLogP: 2.75
• TPSA: 129.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.42
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]-3-oxopropanoic acid (CID 11419427) is 3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]-3-oxopropanoic acid is COc1cc(OC)c(/C=C/C(=O)Nc2ccc(OC)c(OC(=O)CC(=O)O)c2)c(OC)c1.

What is the InChIKey of 3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]-3-oxopropanoic acid?

The InChIKey is PJGGKHBOFQFGHB-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H23NO9/c1-28-14-10-17(30-3)15(18(11-14)31-4)6-8-20(24)23-13-5-7-16(29-2)19(9-13)32-22(27)12-21(25)26/h5-11H,12H2,1-4H3,(H,23,24)(H,25,26)/b8-6+.

What are the key properties of 3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]-3-oxopropanoic acid?

3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]-3-oxopropanoic acid has a molecular weight of 445.42 g/mol, XLogP of 2.75, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]-3-oxopropanoic acid is sourced from PubChem (CID 11419427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).