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

C27H24F3NO7 — CID 90676787

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

(E)-N-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 90676787) has the molecular formula C27H24F3NO7 and a molecular weight of 531.48 g/mol. Its IUPAC name is (E)-N-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide
• PubChem CID: 90676787
• Molecular Formula: C27H24F3NO7
• Molecular Weight: 531.48 g/mol
• Exact Mass: 531.15
• IUPAC Name: (E)-N-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide
• SMILES: COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)/C=C/c1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C27H24F3NO7/c1-34-21-10-9-17(25(33)18-14-22(35-2)26(37-4)23(15-18)36-3)13-20(21)31-24(32)11-8-16-6-5-7-19(12-16)38-27(28,29)30/h5-15H,1-4H3,(H,31,32)/b11-8+
• InChIKey: QCXGLGLGIVZOOV-DHZHZOJOSA-N
• XLogP: 5.50
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.48
LogP ≤ 5	5.50
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-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide (CID 90676787) is (E)-N-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-N-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide is COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)/C=C/c1cccc(OC(F)(F)F)c1.

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

The InChIKey is QCXGLGLGIVZOOV-DHZHZOJOSA-N. The full InChI is InChI=1S/C27H24F3NO7/c1-34-21-10-9-17(25(33)18-14-22(35-2)26(37-4)23(15-18)36-3)13-20(21)31-24(32)11-8-16-6-5-7-19(12-16)38-27(28,29)30/h5-15H,1-4H3,(H,31,32)/b11-8+.

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

(E)-N-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 531.48 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 90676787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).