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

C29H30N2O10 — CID 135359833

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

(E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[3-hydroxy-2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide (PubChem CID 135359833) has the molecular formula C29H30N2O10 and a molecular weight of 566.56 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[3-hydroxy-2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[3-hydroxy-2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
• PubChem CID: 135359833
• Molecular Formula: C29H30N2O10
• Molecular Weight: 566.56 g/mol
• Exact Mass: 566.19
• IUPAC Name: (E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[3-hydroxy-2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
• SMILES: COc1cc(/C=C/c2cc(O)c(OC)c(NC(=O)/C=C/c3cc(OC)c(OC)c([N+](=O)[O-])c3)c2)cc(OC)c1OC
• InChI: InChI=1S/C29H30N2O10/c1-36-23-14-18(12-21(31(34)35)28(23)40-5)9-10-26(33)30-20-11-17(13-22(32)27(20)39-4)7-8-19-15-24(37-2)29(41-6)25(16-19)38-3/h7-16,32H,1-6H3,(H,30,33)/b8-7+,10-9+
• InChIKey: OTNLTVXYHVTXLQ-XBLVEGMJSA-N
• XLogP: 5.17
• TPSA: 147.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.56
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of (E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[3-hydroxy-2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide (CID 135359833) is (E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[3-hydroxy-2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[3-hydroxy-2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide is COc1cc(/C=C/c2cc(O)c(OC)c(NC(=O)/C=C/c3cc(OC)c(OC)c([N+](=O)[O-])c3)c2)cc(OC)c1OC.

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

The InChIKey is OTNLTVXYHVTXLQ-XBLVEGMJSA-N. The full InChI is InChI=1S/C29H30N2O10/c1-36-23-14-18(12-21(31(34)35)28(23)40-5)9-10-26(33)30-20-11-17(13-22(32)27(20)39-4)7-8-19-15-24(37-2)29(41-6)25(16-19)38-3/h7-16,32H,1-6H3,(H,30,33)/b8-7+,10-9+.

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

(E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[3-hydroxy-2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide has a molecular weight of 566.56 g/mol, XLogP of 5.17, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[3-hydroxy-2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide is sourced from PubChem (CID 135359833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).