1-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-4-methylpentan-2-one

C24H29Cl3O3 — CID 158661519

About 1-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-4-methylpentan-2-one

1-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-4-methylpentan-2-one (PubChem CID 158661519) has the molecular formula C24H29Cl3O3 and a molecular weight of 471.85 g/mol. Its IUPAC name is 1-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-4-methylpentan-2-one.

Molecular Properties

• Compound Name: 1-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-4-methylpentan-2-one
• PubChem CID: 158661519
• Molecular Formula: C24H29Cl3O3
• Molecular Weight: 471.85 g/mol
• Exact Mass: 470.12
• IUPAC Name: 1-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-4-methylpentan-2-one
• SMILES: CC(C)CC(=O)COc1ccc(C(C)(C)c2cc(Cl)c(OCCCCl)c(Cl)c2)cc1
• InChI: InChI=1S/C24H29Cl3O3/c1-16(2)12-19(28)15-30-20-8-6-17(7-9-20)24(3,4)18-13-21(26)23(22(27)14-18)29-11-5-10-25/h6-9,13-14,16H,5,10-12,15H2,1-4H3
• InChIKey: ICUWPTZAXAMKSK-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.85
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-4-methylpentan-2-one?

The IUPAC name of 1-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-4-methylpentan-2-one (CID 158661519) is 1-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-4-methylpentan-2-one.

What is the SMILES notation for 1-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-4-methylpentan-2-one?

The canonical SMILES for 1-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-4-methylpentan-2-one is CC(C)CC(=O)COc1ccc(C(C)(C)c2cc(Cl)c(OCCCCl)c(Cl)c2)cc1.

What is the InChIKey of 1-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-4-methylpentan-2-one?

The InChIKey is ICUWPTZAXAMKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl3O3/c1-16(2)12-19(28)15-30-20-8-6-17(7-9-20)24(3,4)18-13-21(26)23(22(27)14-18)29-11-5-10-25/h6-9,13-14,16H,5,10-12,15H2,1-4H3.

What are the key properties of 1-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-4-methylpentan-2-one?

1-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-4-methylpentan-2-one has a molecular weight of 471.85 g/mol, XLogP of 7.32, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-4-methylpentan-2-one is sourced from PubChem (CID 158661519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).