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

C31H34N2O9 — CID 126519388

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

(E)-N-[4-methoxy-3-[[(Z)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]amino]phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enamide (PubChem CID 126519388) has the molecular formula C31H34N2O9 and a molecular weight of 578.62 g/mol. Its IUPAC name is (E)-N-[4-methoxy-3-[[(Z)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]amino]phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-methoxy-3-[[(Z)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]amino]phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enamide
• PubChem CID: 126519388
• Molecular Formula: C31H34N2O9
• Molecular Weight: 578.62 g/mol
• Exact Mass: 578.23
• IUPAC Name: (E)-N-[4-methoxy-3-[[(Z)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]amino]phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enamide
• SMILES: COc1cc(OC)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/C31H34N2O9/c1-36-21-17-26(38-3)22(27(18-21)39-4)9-11-30(35)33-20-8-10-25(37-2)23(16-20)32-13-12-24(34)19-14-28(40-5)31(42-7)29(15-19)41-6/h8-18,32H,1-7H3,(H,33,35)/b11-9+,13-12-
• InChIKey: BHPVMBKNTBMQRT-ZFDSPDROSA-N
• XLogP: 5.21
• TPSA: 122.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.62
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-N-[4-methoxy-3-[[(Z)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]amino]phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enamide (CID 126519388) is (E)-N-[4-methoxy-3-[[(Z)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]amino]phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-N-[4-methoxy-3-[[(Z)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]amino]phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enamide is COc1cc(OC)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)-N-[4-methoxy-3-[[(Z)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]amino]phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enamide?

The InChIKey is BHPVMBKNTBMQRT-ZFDSPDROSA-N. The full InChI is InChI=1S/C31H34N2O9/c1-36-21-17-26(38-3)22(27(18-21)39-4)9-11-30(35)33-20-8-10-25(37-2)23(16-20)32-13-12-24(34)19-14-28(40-5)31(42-7)29(15-19)41-6/h8-18,32H,1-7H3,(H,33,35)/b11-9+,13-12-.

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

(E)-N-[4-methoxy-3-[[(Z)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]amino]phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enamide has a molecular weight of 578.62 g/mol, XLogP of 5.21, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-methoxy-3-[[(Z)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]amino]phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 126519388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).