(Z)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one

C29H28F3NO7 — CID 118495317

About (Z)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one

(Z)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one (PubChem CID 118495317) has the molecular formula C29H28F3NO7 and a molecular weight of 559.54 g/mol. Its IUPAC name is (Z)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
• PubChem CID: 118495317
• Molecular Formula: C29H28F3NO7
• Molecular Weight: 559.54 g/mol
• Exact Mass: 559.18
• IUPAC Name: (Z)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
• SMILES: COc1cc(/C=C\c2ccc(OC)c(OC)c2N/C=C\C(=O)c2ccc(OC(F)(F)F)cc2)cc(OC)c1OC
• InChI: InChI=1S/C29H28F3NO7/c1-35-23-13-10-20(7-6-18-16-24(36-2)27(38-4)25(17-18)37-3)26(28(23)39-5)33-15-14-22(34)19-8-11-21(12-9-19)40-29(30,31)32/h6-17,33H,1-5H3/b7-6-,15-14-
• InChIKey: HKRRGKYDYLUXLC-HXDWTSBLSA-N
• XLogP: 6.61
• TPSA: 84.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.54
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?

The IUPAC name of (Z)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one (CID 118495317) is (Z)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one.

What is the SMILES notation for (Z)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?

The canonical SMILES for (Z)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one is COc1cc(/C=C\c2ccc(OC)c(OC)c2N/C=C\C(=O)c2ccc(OC(F)(F)F)cc2)cc(OC)c1OC.

What is the InChIKey of (Z)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?

The InChIKey is HKRRGKYDYLUXLC-HXDWTSBLSA-N. The full InChI is InChI=1S/C29H28F3NO7/c1-35-23-13-10-20(7-6-18-16-24(36-2)27(38-4)25(17-18)37-3)26(28(23)39-5)33-15-14-22(34)19-8-11-21(12-9-19)40-29(30,31)32/h6-17,33H,1-5H3/b7-6-,15-14-.

What are the key properties of (Z)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?

(Z)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one has a molecular weight of 559.54 g/mol, XLogP of 6.61, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 118495317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).