1-(4-aminophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one

C27H28N2O5 — CID 123766955

About 1-(4-aminophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one

1-(4-aminophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one (PubChem CID 123766955) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one.

Molecular Properties

• Compound Name: 1-(4-aminophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one
• PubChem CID: 123766955
• Molecular Formula: C27H28N2O5
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.20
• IUPAC Name: 1-(4-aminophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one
• SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1/N=C/CC(=O)c1ccc(N)cc1
• InChI: InChI=1S/C27H28N2O5/c1-31-24-12-7-18(5-6-19-16-25(32-2)27(34-4)26(17-19)33-3)15-22(24)29-14-13-23(30)20-8-10-21(28)11-9-20/h5-12,14-17H,13,28H2,1-4H3/b6-5-,29-14+
• InChIKey: RETUFAWMELNWKM-AMLWTXOOSA-N
• XLogP: 5.45
• TPSA: 92.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one?

The IUPAC name of 1-(4-aminophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one (CID 123766955) is 1-(4-aminophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one.

What is the SMILES notation for 1-(4-aminophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one?

The canonical SMILES for 1-(4-aminophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one is COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1/N=C/CC(=O)c1ccc(N)cc1.

What is the InChIKey of 1-(4-aminophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one?

The InChIKey is RETUFAWMELNWKM-AMLWTXOOSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-31-24-12-7-18(5-6-19-16-25(32-2)27(34-4)26(17-19)33-3)15-22(24)29-14-13-23(30)20-8-10-21(28)11-9-20/h5-12,14-17H,13,28H2,1-4H3/b6-5-,29-14+.

What are the key properties of 1-(4-aminophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one?

1-(4-aminophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one has a molecular weight of 460.53 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-aminophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one is sourced from PubChem (CID 123766955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).