(E)-N-[2,3-dimethoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C28H26F3NO7 — CID 90676914

About (E)-N-[2,3-dimethoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[2,3-dimethoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 90676914) has the molecular formula C28H26F3NO7 and a molecular weight of 545.51 g/mol. Its IUPAC name is (E)-N-[2,3-dimethoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2,3-dimethoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 90676914
• Molecular Formula: C28H26F3NO7
• Molecular Weight: 545.51 g/mol
• Exact Mass: 545.17
• IUPAC Name: (E)-N-[2,3-dimethoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: COc1cc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc(NC(=O)/C=C/c2ccc(C(F)(F)F)cc2)c1OC
• InChI: InChI=1S/C28H26F3NO7/c1-35-21-13-17(25(34)18-14-22(36-2)27(39-5)23(15-18)37-3)12-20(26(21)38-4)32-24(33)11-8-16-6-9-19(10-7-16)28(29,30)31/h6-15H,1-5H3,(H,32,33)/b11-8+
• InChIKey: FGFAWQRJEPEKJH-DHZHZOJOSA-N
• XLogP: 5.63
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.51
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2,3-dimethoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[2,3-dimethoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 90676914) is (E)-N-[2,3-dimethoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[2,3-dimethoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[2,3-dimethoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is COc1cc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc(NC(=O)/C=C/c2ccc(C(F)(F)F)cc2)c1OC.

What is the InChIKey of (E)-N-[2,3-dimethoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is FGFAWQRJEPEKJH-DHZHZOJOSA-N. The full InChI is InChI=1S/C28H26F3NO7/c1-35-21-13-17(25(34)18-14-22(36-2)27(39-5)23(15-18)37-3)12-20(26(21)38-4)32-24(33)11-8-16-6-9-19(10-7-16)28(29,30)31/h6-15H,1-5H3,(H,32,33)/b11-8+.

What are the key properties of (E)-N-[2,3-dimethoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

(E)-N-[2,3-dimethoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 545.51 g/mol, XLogP of 5.63, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2,3-dimethoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 90676914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).