(Z)-1-(2-bromo-4,5-dihydroxy-3-methoxyphenyl)-3-[3-fluoro-5-[(Z)-2-(3-hydroxy-4,5-dimethoxyphenyl)ethenyl]-2-methoxyanilino]prop-2-en-1-one

C27H25BrFNO8 — CID 134378275

About (Z)-1-(2-bromo-4,5-dihydroxy-3-methoxyphenyl)-3-[3-fluoro-5-[(Z)-2-(3-hydroxy-4,5-dimethoxyphenyl)ethenyl]-2-methoxyanilino]prop-2-en-1-one

(Z)-1-(2-bromo-4,5-dihydroxy-3-methoxyphenyl)-3-[3-fluoro-5-[(Z)-2-(3-hydroxy-4,5-dimethoxyphenyl)ethenyl]-2-methoxyanilino]prop-2-en-1-one (PubChem CID 134378275) has the molecular formula C27H25BrFNO8 and a molecular weight of 590.40 g/mol. Its IUPAC name is (Z)-1-(2-bromo-4,5-dihydroxy-3-methoxyphenyl)-3-[3-fluoro-5-[(Z)-2-(3-hydroxy-4,5-dimethoxyphenyl)ethenyl]-2-methoxyanilino]prop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-(2-bromo-4,5-dihydroxy-3-methoxyphenyl)-3-[3-fluoro-5-[(Z)-2-(3-hydroxy-4,5-dimethoxyphenyl)ethenyl]-2-methoxyanilino]prop-2-en-1-one
• PubChem CID: 134378275
• Molecular Formula: C27H25BrFNO8
• Molecular Weight: 590.40 g/mol
• Exact Mass: 589.07
• IUPAC Name: (Z)-1-(2-bromo-4,5-dihydroxy-3-methoxyphenyl)-3-[3-fluoro-5-[(Z)-2-(3-hydroxy-4,5-dimethoxyphenyl)ethenyl]-2-methoxyanilino]prop-2-en-1-one
• SMILES: COc1cc(/C=C\c2cc(F)c(OC)c(N/C=C\C(=O)c3cc(O)c(O)c(OC)c3Br)c2)cc(O)c1OC
• InChI: InChI=1S/C27H25BrFNO8/c1-35-22-12-15(11-21(33)26(22)37-3)6-5-14-9-17(29)25(36-2)18(10-14)30-8-7-19(31)16-13-20(32)24(34)27(38-4)23(16)28/h5-13,30,32-34H,1-4H3/b6-5-,8-7-
• InChIKey: CINITHYBXAKAGI-ISTTXYCBSA-N
• XLogP: 5.72
• TPSA: 126.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.40
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(2-bromo-4,5-dihydroxy-3-methoxyphenyl)-3-[3-fluoro-5-[(Z)-2-(3-hydroxy-4,5-dimethoxyphenyl)ethenyl]-2-methoxyanilino]prop-2-en-1-one?

The IUPAC name of (Z)-1-(2-bromo-4,5-dihydroxy-3-methoxyphenyl)-3-[3-fluoro-5-[(Z)-2-(3-hydroxy-4,5-dimethoxyphenyl)ethenyl]-2-methoxyanilino]prop-2-en-1-one (CID 134378275) is (Z)-1-(2-bromo-4,5-dihydroxy-3-methoxyphenyl)-3-[3-fluoro-5-[(Z)-2-(3-hydroxy-4,5-dimethoxyphenyl)ethenyl]-2-methoxyanilino]prop-2-en-1-one.

What is the SMILES notation for (Z)-1-(2-bromo-4,5-dihydroxy-3-methoxyphenyl)-3-[3-fluoro-5-[(Z)-2-(3-hydroxy-4,5-dimethoxyphenyl)ethenyl]-2-methoxyanilino]prop-2-en-1-one?

The canonical SMILES for (Z)-1-(2-bromo-4,5-dihydroxy-3-methoxyphenyl)-3-[3-fluoro-5-[(Z)-2-(3-hydroxy-4,5-dimethoxyphenyl)ethenyl]-2-methoxyanilino]prop-2-en-1-one is COc1cc(/C=C\c2cc(F)c(OC)c(N/C=C\C(=O)c3cc(O)c(O)c(OC)c3Br)c2)cc(O)c1OC.

What is the InChIKey of (Z)-1-(2-bromo-4,5-dihydroxy-3-methoxyphenyl)-3-[3-fluoro-5-[(Z)-2-(3-hydroxy-4,5-dimethoxyphenyl)ethenyl]-2-methoxyanilino]prop-2-en-1-one?

The InChIKey is CINITHYBXAKAGI-ISTTXYCBSA-N. The full InChI is InChI=1S/C27H25BrFNO8/c1-35-22-12-15(11-21(33)26(22)37-3)6-5-14-9-17(29)25(36-2)18(10-14)30-8-7-19(31)16-13-20(32)24(34)27(38-4)23(16)28/h5-13,30,32-34H,1-4H3/b6-5-,8-7-.

What are the key properties of (Z)-1-(2-bromo-4,5-dihydroxy-3-methoxyphenyl)-3-[3-fluoro-5-[(Z)-2-(3-hydroxy-4,5-dimethoxyphenyl)ethenyl]-2-methoxyanilino]prop-2-en-1-one?

(Z)-1-(2-bromo-4,5-dihydroxy-3-methoxyphenyl)-3-[3-fluoro-5-[(Z)-2-(3-hydroxy-4,5-dimethoxyphenyl)ethenyl]-2-methoxyanilino]prop-2-en-1-one has a molecular weight of 590.40 g/mol, XLogP of 5.72, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-(2-bromo-4,5-dihydroxy-3-methoxyphenyl)-3-[3-fluoro-5-[(Z)-2-(3-hydroxy-4,5-dimethoxyphenyl)ethenyl]-2-methoxyanilino]prop-2-en-1-one is sourced from PubChem (CID 134378275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).