(Z)-3-[2,3-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]anilino]-1-(3-fluorophenyl)prop-2-en-1-one

C28H30FNO6 — CID 134378486

About (Z)-3-[2,3-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]anilino]-1-(3-fluorophenyl)prop-2-en-1-one

(Z)-3-[2,3-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]anilino]-1-(3-fluorophenyl)prop-2-en-1-one (PubChem CID 134378486) has the molecular formula C28H30FNO6 and a molecular weight of 495.55 g/mol. Its IUPAC name is (Z)-3-[2,3-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]anilino]-1-(3-fluorophenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-3-[2,3-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]anilino]-1-(3-fluorophenyl)prop-2-en-1-one
• PubChem CID: 134378486
• Molecular Formula: C28H30FNO6
• Molecular Weight: 495.55 g/mol
• Exact Mass: 495.21
• IUPAC Name: (Z)-3-[2,3-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]anilino]-1-(3-fluorophenyl)prop-2-en-1-one
• SMILES: COc1cc(CCc2cc(OC)c(OC)c(OC)c2)cc(N/C=C\C(=O)c2cccc(F)c2)c1OC
• InChI: InChI=1S/C28H30FNO6/c1-32-24-14-18(9-10-19-15-25(33-2)28(36-5)26(16-19)34-3)13-22(27(24)35-4)30-12-11-23(31)20-7-6-8-21(29)17-20/h6-8,11-17,30H,9-10H2,1-5H3/b12-11-
• InChIKey: AMDBRGYWFUXGNW-QXMHVHEDSA-N
• XLogP: 5.46
• TPSA: 75.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.55
LogP ≤ 5	5.46
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 (Z)-3-[2,3-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]anilino]-1-(3-fluorophenyl)prop-2-en-1-one?

The IUPAC name of (Z)-3-[2,3-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]anilino]-1-(3-fluorophenyl)prop-2-en-1-one (CID 134378486) is (Z)-3-[2,3-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]anilino]-1-(3-fluorophenyl)prop-2-en-1-one.

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

The canonical SMILES for (Z)-3-[2,3-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]anilino]-1-(3-fluorophenyl)prop-2-en-1-one is COc1cc(CCc2cc(OC)c(OC)c(OC)c2)cc(N/C=C\C(=O)c2cccc(F)c2)c1OC.

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

The InChIKey is AMDBRGYWFUXGNW-QXMHVHEDSA-N. The full InChI is InChI=1S/C28H30FNO6/c1-32-24-14-18(9-10-19-15-25(33-2)28(36-5)26(16-19)34-3)13-22(27(24)35-4)30-12-11-23(31)20-7-6-8-21(29)17-20/h6-8,11-17,30H,9-10H2,1-5H3/b12-11-.

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

(Z)-3-[2,3-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]anilino]-1-(3-fluorophenyl)prop-2-en-1-one has a molecular weight of 495.55 g/mol, XLogP of 5.46, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[2,3-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]anilino]-1-(3-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 134378486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).