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

C27H28ClNO5 — CID 19571250

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

(E)-1-(1-adamantyl)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one (PubChem CID 19571250) has the molecular formula C27H28ClNO5 and a molecular weight of 481.98 g/mol. Its IUPAC name is (E)-1-(1-adamantyl)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(1-adamantyl)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
• PubChem CID: 19571250
• Molecular Formula: C27H28ClNO5
• Molecular Weight: 481.98 g/mol
• Exact Mass: 481.17
• IUPAC Name: (E)-1-(1-adamantyl)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1COc1ccc([N+](=O)[O-])cc1Cl
• InChI: InChI=1S/C27H28ClNO5/c1-33-24-5-2-17(11-21(24)16-34-25-6-4-22(29(31)32)12-23(25)28)3-7-26(30)27-13-18-8-19(14-27)10-20(9-18)15-27/h2-7,11-12,18-20H,8-10,13-16H2,1H3/b7-3+
• InChIKey: UZCHFAPJFFWYMC-XVNBXDOJSA-N
• XLogP: 6.63
• TPSA: 78.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.98
LogP ≤ 5	6.63
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-(1-adamantyl)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-(1-adamantyl)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one (CID 19571250) is (E)-1-(1-adamantyl)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one.

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

The canonical SMILES for (E)-1-(1-adamantyl)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1COc1ccc([N+](=O)[O-])cc1Cl.

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

The InChIKey is UZCHFAPJFFWYMC-XVNBXDOJSA-N. The full InChI is InChI=1S/C27H28ClNO5/c1-33-24-5-2-17(11-21(24)16-34-25-6-4-22(29(31)32)12-23(25)28)3-7-26(30)27-13-18-8-19(14-27)10-20(9-18)15-27/h2-7,11-12,18-20H,8-10,13-16H2,1H3/b7-3+.

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

(E)-1-(1-adamantyl)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one has a molecular weight of 481.98 g/mol, XLogP of 6.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(1-adamantyl)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 19571250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).