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

C28H28N2O9 — CID 135360114

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

(E)-N-[2-hydroxy-3-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(4-methoxy-3-nitrophenyl)prop-2-enamide (PubChem CID 135360114) has the molecular formula C28H28N2O9 and a molecular weight of 536.54 g/mol. Its IUPAC name is (E)-N-[2-hydroxy-3-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(4-methoxy-3-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-hydroxy-3-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(4-methoxy-3-nitrophenyl)prop-2-enamide
• PubChem CID: 135360114
• Molecular Formula: C28H28N2O9
• Molecular Weight: 536.54 g/mol
• Exact Mass: 536.18
• IUPAC Name: (E)-N-[2-hydroxy-3-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(4-methoxy-3-nitrophenyl)prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)Nc2cc(/C=C/c3cc(OC)c(OC)c(OC)c3)cc(OC)c2O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C28H28N2O9/c1-35-22-10-8-17(13-21(22)30(33)34)9-11-26(31)29-20-12-18(14-23(36-2)27(20)32)6-7-19-15-24(37-3)28(39-5)25(16-19)38-4/h6-16,32H,1-5H3,(H,29,31)/b7-6+,11-9+
• InChIKey: QBVOGVWAQXMMJV-RXUIJTJXSA-N
• XLogP: 5.17
• TPSA: 138.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.54
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-[2-hydroxy-3-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(4-methoxy-3-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[2-hydroxy-3-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(4-methoxy-3-nitrophenyl)prop-2-enamide (CID 135360114) is (E)-N-[2-hydroxy-3-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(4-methoxy-3-nitrophenyl)prop-2-enamide.

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

The canonical SMILES for (E)-N-[2-hydroxy-3-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(4-methoxy-3-nitrophenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2cc(/C=C/c3cc(OC)c(OC)c(OC)c3)cc(OC)c2O)cc1[N+](=O)[O-].

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

The InChIKey is QBVOGVWAQXMMJV-RXUIJTJXSA-N. The full InChI is InChI=1S/C28H28N2O9/c1-35-22-10-8-17(13-21(22)30(33)34)9-11-26(31)29-20-12-18(14-23(36-2)27(20)32)6-7-19-15-24(37-3)28(39-5)25(16-19)38-4/h6-16,32H,1-5H3,(H,29,31)/b7-6+,11-9+.

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

(E)-N-[2-hydroxy-3-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(4-methoxy-3-nitrophenyl)prop-2-enamide has a molecular weight of 536.54 g/mol, XLogP of 5.17, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-hydroxy-3-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(4-methoxy-3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 135360114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).