(E)-1-(3-bromophenyl)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one

C27H26BrClO3 — CID 19550910

About (E)-1-(3-bromophenyl)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one

(E)-1-(3-bromophenyl)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one (PubChem CID 19550910) has the molecular formula C27H26BrClO3 and a molecular weight of 513.86 g/mol. Its IUPAC name is (E)-1-(3-bromophenyl)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(3-bromophenyl)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
• PubChem CID: 19550910
• Molecular Formula: C27H26BrClO3
• Molecular Weight: 513.86 g/mol
• Exact Mass: 512.08
• IUPAC Name: (E)-1-(3-bromophenyl)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1COc1cc(C)c(Cl)cc1C(C)C
• InChI: InChI=1S/C27H26BrClO3/c1-17(2)23-15-24(29)18(3)12-27(23)32-16-21-13-19(9-11-26(21)31-4)8-10-25(30)20-6-5-7-22(28)14-20/h5-15,17H,16H2,1-4H3/b10-8+
• InChIKey: BLVIMNCDANQHAI-CSKARUKUSA-N
• XLogP: 8.02
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.86
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-bromophenyl)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-(3-bromophenyl)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one (CID 19550910) is (E)-1-(3-bromophenyl)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-(3-bromophenyl)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-(3-bromophenyl)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1COc1cc(C)c(Cl)cc1C(C)C.

What is the InChIKey of (E)-1-(3-bromophenyl)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?

The InChIKey is BLVIMNCDANQHAI-CSKARUKUSA-N. The full InChI is InChI=1S/C27H26BrClO3/c1-17(2)23-15-24(29)18(3)12-27(23)32-16-21-13-19(9-11-26(21)31-4)8-10-25(30)20-6-5-7-22(28)14-20/h5-15,17H,16H2,1-4H3/b10-8+.

What are the key properties of (E)-1-(3-bromophenyl)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?

(E)-1-(3-bromophenyl)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one has a molecular weight of 513.86 g/mol, XLogP of 8.02, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(3-bromophenyl)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 19550910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).