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

C23H17BrClNO5 — CID 19551044

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

(E)-1-(3-bromophenyl)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one (PubChem CID 19551044) has the molecular formula C23H17BrClNO5 and a molecular weight of 502.75 g/mol. Its IUPAC name is (E)-1-(3-bromophenyl)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(3-bromophenyl)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
• PubChem CID: 19551044
• Molecular Formula: C23H17BrClNO5
• Molecular Weight: 502.75 g/mol
• Exact Mass: 501.00
• IUPAC Name: (E)-1-(3-bromophenyl)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1COc1ccc([N+](=O)[O-])cc1Cl
• InChI: InChI=1S/C23H17BrClNO5/c1-30-22-9-6-15(5-8-21(27)16-3-2-4-18(24)12-16)11-17(22)14-31-23-10-7-19(26(28)29)13-20(23)25/h2-13H,14H2,1H3/b8-5+
• InChIKey: KUAFDOIQFCTNAN-VMPITWQZSA-N
• XLogP: 6.49
• TPSA: 78.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.75
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-1-(3-bromophenyl)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one (CID 19551044) is (E)-1-(3-bromophenyl)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one.

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

The canonical SMILES for (E)-1-(3-bromophenyl)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1COc1ccc([N+](=O)[O-])cc1Cl.

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

The InChIKey is KUAFDOIQFCTNAN-VMPITWQZSA-N. The full InChI is InChI=1S/C23H17BrClNO5/c1-30-22-9-6-15(5-8-21(27)16-3-2-4-18(24)12-16)11-17(22)14-31-23-10-7-19(26(28)29)13-20(23)25/h2-13H,14H2,1H3/b8-5+.

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

(E)-1-(3-bromophenyl)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one has a molecular weight of 502.75 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(3-bromophenyl)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 19551044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).