(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

C36H38N2O10 — CID 158723179

About (Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 158723179) has the molecular formula C36H38N2O10 and a molecular weight of 658.70 g/mol. Its IUPAC name is (Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
• PubChem CID: 158723179
• Molecular Formula: C36H38N2O10
• Molecular Weight: 658.70 g/mol
• Exact Mass: 658.25
• IUPAC Name: (Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
• SMILES: COc1cc(/C=C\C(=O)NCCc2ccc(O)c(O)c2)ccc1O.COc1cc(/C=C\C(=O)NCCc2ccc(O)c(O)c2)ccc1O
• InChI: InChI=1S/2C18H19NO5/c2*1-24-17-11-12(3-6-15(17)21)4-7-18(23)19-9-8-13-2-5-14(20)16(22)10-13/h2*2-7,10-11,20-22H,8-9H2,1H3,(H,19,23)/b2*7-4-
• InChIKey: IKEBQLQWVDISOF-JPGKMPSDSA-N
• XLogP: 4.37
• TPSA: 198.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.70
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?

The IUPAC name of (Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (CID 158723179) is (Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide.

What is the SMILES notation for (Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?

The canonical SMILES for (Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide is COc1cc(/C=C\C(=O)NCCc2ccc(O)c(O)c2)ccc1O.COc1cc(/C=C\C(=O)NCCc2ccc(O)c(O)c2)ccc1O.

What is the InChIKey of (Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?

The InChIKey is IKEBQLQWVDISOF-JPGKMPSDSA-N. The full InChI is InChI=1S/2C18H19NO5/c2*1-24-17-11-12(3-6-15(17)21)4-7-18(23)19-9-8-13-2-5-14(20)16(22)10-13/h2*2-7,10-11,20-22H,8-9H2,1H3,(H,19,23)/b2*7-4-.

What are the key properties of (Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?

(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 658.70 g/mol, XLogP of 4.37, 12 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 158723179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).