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

C27H26N2O8 — CID 135359987

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

(E)-N-[3-hydroxy-2-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 135359987) has the molecular formula C27H26N2O8 and a molecular weight of 506.51 g/mol. Its IUPAC name is (E)-N-[3-hydroxy-2-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-hydroxy-2-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
• PubChem CID: 135359987
• Molecular Formula: C27H26N2O8
• Molecular Weight: 506.51 g/mol
• Exact Mass: 506.17
• IUPAC Name: (E)-N-[3-hydroxy-2-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
• SMILES: COc1cc(C=Cc2ccc(O)c(OC)c2NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc(OC)c1OC
• InChI: InChI=1S/C27H26N2O8/c1-34-22-15-18(16-23(35-2)27(22)37-4)8-10-19-11-12-21(30)26(36-3)25(19)28-24(31)13-9-17-6-5-7-20(14-17)29(32)33/h5-16,30H,1-4H3,(H,28,31)/b10-8?,13-9+
• InChIKey: XVUCMPUUWSGEGD-CRMCATFDSA-N
• XLogP: 5.16
• TPSA: 129.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.51
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-N-[3-hydroxy-2-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide (CID 135359987) is (E)-N-[3-hydroxy-2-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide.

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

The canonical SMILES for (E)-N-[3-hydroxy-2-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide is COc1cc(C=Cc2ccc(O)c(OC)c2NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc(OC)c1OC.

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

The InChIKey is XVUCMPUUWSGEGD-CRMCATFDSA-N. The full InChI is InChI=1S/C27H26N2O8/c1-34-22-15-18(16-23(35-2)27(22)37-4)8-10-19-11-12-21(30)26(36-3)25(19)28-24(31)13-9-17-6-5-7-20(14-17)29(32)33/h5-16,30H,1-4H3,(H,28,31)/b10-8?,13-9+.

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

(E)-N-[3-hydroxy-2-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 506.51 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-hydroxy-2-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 135359987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).