(E)-3-(4-aminophenyl)-N-[2-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide

C27H28N2O5 — CID 135359949

About (E)-3-(4-aminophenyl)-N-[2-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide

(E)-3-(4-aminophenyl)-N-[2-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide (PubChem CID 135359949) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is (E)-3-(4-aminophenyl)-N-[2-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(4-aminophenyl)-N-[2-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
• PubChem CID: 135359949
• Molecular Formula: C27H28N2O5
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.20
• IUPAC Name: (E)-3-(4-aminophenyl)-N-[2-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
• SMILES: COc1cccc(C=Cc2cc(OC)c(OC)c(OC)c2)c1NC(=O)/C=C/c1ccc(N)cc1
• InChI: InChI=1S/C27H28N2O5/c1-31-22-7-5-6-20(12-8-19-16-23(32-2)27(34-4)24(17-19)33-3)26(22)29-25(30)15-11-18-9-13-21(28)14-10-18/h5-17H,28H2,1-4H3,(H,29,30)/b12-8?,15-11+
• InChIKey: ZRJQQADUTAYUPS-SAXWJQQOSA-N
• XLogP: 5.13
• TPSA: 92.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-aminophenyl)-N-[2-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-3-(4-aminophenyl)-N-[2-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide (CID 135359949) is (E)-3-(4-aminophenyl)-N-[2-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(4-aminophenyl)-N-[2-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-(4-aminophenyl)-N-[2-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide is COc1cccc(C=Cc2cc(OC)c(OC)c(OC)c2)c1NC(=O)/C=C/c1ccc(N)cc1.

What is the InChIKey of (E)-3-(4-aminophenyl)-N-[2-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide?

The InChIKey is ZRJQQADUTAYUPS-SAXWJQQOSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-31-22-7-5-6-20(12-8-19-16-23(32-2)27(34-4)24(17-19)33-3)26(22)29-25(30)15-11-18-9-13-21(28)14-10-18/h5-17H,28H2,1-4H3,(H,29,30)/b12-8?,15-11+.

What are the key properties of (E)-3-(4-aminophenyl)-N-[2-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide?

(E)-3-(4-aminophenyl)-N-[2-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide has a molecular weight of 460.53 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-aminophenyl)-N-[2-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide is sourced from PubChem (CID 135359949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).