(E)-3-(2,4-dimethoxy-6-methylphenyl)-N-[4-methoxy-3-[[(Z)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]amino]phenyl]prop-2-enamide

C31H34N2O8 — CID 126559373

About (E)-3-(2,4-dimethoxy-6-methylphenyl)-N-[4-methoxy-3-[[(Z)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]amino]phenyl]prop-2-enamide

(E)-3-(2,4-dimethoxy-6-methylphenyl)-N-[4-methoxy-3-[[(Z)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]amino]phenyl]prop-2-enamide (PubChem CID 126559373) has the molecular formula C31H34N2O8 and a molecular weight of 562.62 g/mol. Its IUPAC name is (E)-3-(2,4-dimethoxy-6-methylphenyl)-N-[4-methoxy-3-[[(Z)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(2,4-dimethoxy-6-methylphenyl)-N-[4-methoxy-3-[[(Z)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]amino]phenyl]prop-2-enamide
• PubChem CID: 126559373
• Molecular Formula: C31H34N2O8
• Molecular Weight: 562.62 g/mol
• Exact Mass: 562.23
• IUPAC Name: (E)-3-(2,4-dimethoxy-6-methylphenyl)-N-[4-methoxy-3-[[(Z)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]amino]phenyl]prop-2-enamide
• SMILES: COc1cc(C)c(/C=C/C(=O)Nc2ccc(OC)c(N/C=C\C(=O)c3cc(OC)c(OC)c(OC)c3)c2)c(OC)c1
• InChI: InChI=1S/C31H34N2O8/c1-19-14-22(36-2)18-27(38-4)23(19)9-11-30(35)33-21-8-10-26(37-3)24(17-21)32-13-12-25(34)20-15-28(39-5)31(41-7)29(16-20)40-6/h8-18,32H,1-7H3,(H,33,35)/b11-9+,13-12-
• InChIKey: CYZWLHJDZYJQMJ-ZFDSPDROSA-N
• XLogP: 5.51
• TPSA: 113.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.62
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dimethoxy-6-methylphenyl)-N-[4-methoxy-3-[[(Z)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]amino]phenyl]prop-2-enamide?

The IUPAC name of (E)-3-(2,4-dimethoxy-6-methylphenyl)-N-[4-methoxy-3-[[(Z)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]amino]phenyl]prop-2-enamide (CID 126559373) is (E)-3-(2,4-dimethoxy-6-methylphenyl)-N-[4-methoxy-3-[[(Z)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(2,4-dimethoxy-6-methylphenyl)-N-[4-methoxy-3-[[(Z)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]amino]phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-(2,4-dimethoxy-6-methylphenyl)-N-[4-methoxy-3-[[(Z)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]amino]phenyl]prop-2-enamide is COc1cc(C)c(/C=C/C(=O)Nc2ccc(OC)c(N/C=C\C(=O)c3cc(OC)c(OC)c(OC)c3)c2)c(OC)c1.

What is the InChIKey of (E)-3-(2,4-dimethoxy-6-methylphenyl)-N-[4-methoxy-3-[[(Z)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]amino]phenyl]prop-2-enamide?

The InChIKey is CYZWLHJDZYJQMJ-ZFDSPDROSA-N. The full InChI is InChI=1S/C31H34N2O8/c1-19-14-22(36-2)18-27(38-4)23(19)9-11-30(35)33-21-8-10-26(37-3)24(17-21)32-13-12-25(34)20-15-28(39-5)31(41-7)29(16-20)40-6/h8-18,32H,1-7H3,(H,33,35)/b11-9+,13-12-.

What are the key properties of (E)-3-(2,4-dimethoxy-6-methylphenyl)-N-[4-methoxy-3-[[(Z)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]amino]phenyl]prop-2-enamide?

(E)-3-(2,4-dimethoxy-6-methylphenyl)-N-[4-methoxy-3-[[(Z)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]amino]phenyl]prop-2-enamide has a molecular weight of 562.62 g/mol, XLogP of 5.51, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2,4-dimethoxy-6-methylphenyl)-N-[4-methoxy-3-[[(Z)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 126559373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).