7-bromo-3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]chromen-2-one

C29H23BrO6 — CID 122194605

About 7-bromo-3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]chromen-2-one

7-bromo-3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]chromen-2-one (PubChem CID 122194605) has the molecular formula C29H23BrO6 and a molecular weight of 547.40 g/mol. Its IUPAC name is 7-bromo-3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]chromen-2-one.

Molecular Properties

• Compound Name: 7-bromo-3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]chromen-2-one
• PubChem CID: 122194605
• Molecular Formula: C29H23BrO6
• Molecular Weight: 547.40 g/mol
• Exact Mass: 546.07
• IUPAC Name: 7-bromo-3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]chromen-2-one
• SMILES: COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3ccc(Br)cc3oc2=O)cc1
• InChI: InChI=1S/C29H23BrO6/c1-33-22-10-5-18(6-11-22)4-7-19-14-23(34-2)17-28(35-3)24(19)12-13-26(31)25-15-20-8-9-21(30)16-27(20)36-29(25)32/h4-17H,1-3H3/b7-4+,13-12+
• InChIKey: VUIHXXXAELJOFV-RTYMFESYSA-N
• XLogP: 6.65
• TPSA: 74.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.40
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', '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 7-bromo-3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]chromen-2-one?

The IUPAC name of 7-bromo-3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]chromen-2-one (CID 122194605) is 7-bromo-3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]chromen-2-one.

What is the SMILES notation for 7-bromo-3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]chromen-2-one?

The canonical SMILES for 7-bromo-3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]chromen-2-one is COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3ccc(Br)cc3oc2=O)cc1.

What is the InChIKey of 7-bromo-3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]chromen-2-one?

The InChIKey is VUIHXXXAELJOFV-RTYMFESYSA-N. The full InChI is InChI=1S/C29H23BrO6/c1-33-22-10-5-18(6-11-22)4-7-19-14-23(34-2)17-28(35-3)24(19)12-13-26(31)25-15-20-8-9-21(30)16-27(20)36-29(25)32/h4-17H,1-3H3/b7-4+,13-12+.

What are the key properties of 7-bromo-3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]chromen-2-one?

7-bromo-3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]chromen-2-one has a molecular weight of 547.40 g/mol, XLogP of 6.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]chromen-2-one is sourced from PubChem (CID 122194605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).