2-[4-[(E)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy]-2-methyl-N-oxopropanamide

C19H15Br2NO6 — CID 142847978

About 2-[4-[(E)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy]-2-methyl-N-oxopropanamide

2-[4-[(E)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy]-2-methyl-N-oxopropanamide (PubChem CID 142847978) has the molecular formula C19H15Br2NO6 and a molecular weight of 513.14 g/mol. Its IUPAC name is 2-[4-[(E)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy]-2-methyl-N-oxopropanamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy]-2-methyl-N-oxopropanamide
• PubChem CID: 142847978
• Molecular Formula: C19H15Br2NO6
• Molecular Weight: 513.14 g/mol
• Exact Mass: 510.93
• IUPAC Name: 2-[4-[(E)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy]-2-methyl-N-oxopropanamide
• SMILES: CC(C)(Oc1ccc(C(=O)/C=C/c2cc(Br)c(O)c(Br)c2)c(O)c1)C(=O)N=O
• InChI: InChI=1S/C19H15Br2NO6/c1-19(2,18(26)22-27)28-11-4-5-12(16(24)9-11)15(23)6-3-10-7-13(20)17(25)14(21)8-10/h3-9,24-25H,1-2H3/b6-3+
• InChIKey: DGTJHIHSXDABQB-ZZXKWVIFSA-N
• XLogP: 4.97
• TPSA: 113.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.14
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy]-2-methyl-N-oxopropanamide?

The IUPAC name of 2-[4-[(E)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy]-2-methyl-N-oxopropanamide (CID 142847978) is 2-[4-[(E)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy]-2-methyl-N-oxopropanamide.

What is the SMILES notation for 2-[4-[(E)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy]-2-methyl-N-oxopropanamide?

The canonical SMILES for 2-[4-[(E)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy]-2-methyl-N-oxopropanamide is CC(C)(Oc1ccc(C(=O)/C=C/c2cc(Br)c(O)c(Br)c2)c(O)c1)C(=O)N=O.

What is the InChIKey of 2-[4-[(E)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy]-2-methyl-N-oxopropanamide?

The InChIKey is DGTJHIHSXDABQB-ZZXKWVIFSA-N. The full InChI is InChI=1S/C19H15Br2NO6/c1-19(2,18(26)22-27)28-11-4-5-12(16(24)9-11)15(23)6-3-10-7-13(20)17(25)14(21)8-10/h3-9,24-25H,1-2H3/b6-3+.

What are the key properties of 2-[4-[(E)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy]-2-methyl-N-oxopropanamide?

2-[4-[(E)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy]-2-methyl-N-oxopropanamide has a molecular weight of 513.14 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy]-2-methyl-N-oxopropanamide is sourced from PubChem (CID 142847978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).