1-[(3S)-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]butan-2-one

C19H18Cl2O3 — CID 158302831

About 1-[(3S)-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]butan-2-one

1-[(3S)-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]butan-2-one (PubChem CID 158302831) has the molecular formula C19H18Cl2O3 and a molecular weight of 365.26 g/mol. Its IUPAC name is 1-[(3S)-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]butan-2-one.

Molecular Properties

• Compound Name: 1-[(3S)-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]butan-2-one
• PubChem CID: 158302831
• Molecular Formula: C19H18Cl2O3
• Molecular Weight: 365.26 g/mol
• Exact Mass: 364.06
• IUPAC Name: 1-[(3S)-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]butan-2-one
• SMILES: CCC(=O)C[C@@H]1COc2cc(OCc3ccc(Cl)cc3Cl)ccc21
• InChI: InChI=1S/C19H18Cl2O3/c1-2-15(22)7-13-11-24-19-9-16(5-6-17(13)19)23-10-12-3-4-14(20)8-18(12)21/h3-6,8-9,13H,2,7,10-11H2,1H3/t13-/m1/s1
• InChIKey: GMRZDYMBKDVOAF-CYBMUJFWSA-N
• XLogP: 5.42
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	365.26
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]butan-2-one?

The IUPAC name of 1-[(3S)-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]butan-2-one (CID 158302831) is 1-[(3S)-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]butan-2-one.

What is the SMILES notation for 1-[(3S)-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]butan-2-one?

The canonical SMILES for 1-[(3S)-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]butan-2-one is CCC(=O)C[C@@H]1COc2cc(OCc3ccc(Cl)cc3Cl)ccc21.

What is the InChIKey of 1-[(3S)-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]butan-2-one?

The InChIKey is GMRZDYMBKDVOAF-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H18Cl2O3/c1-2-15(22)7-13-11-24-19-9-16(5-6-17(13)19)23-10-12-3-4-14(20)8-18(12)21/h3-6,8-9,13H,2,7,10-11H2,1H3/t13-/m1/s1.

What are the key properties of 1-[(3S)-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]butan-2-one?

1-[(3S)-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]butan-2-one has a molecular weight of 365.26 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]butan-2-one is sourced from PubChem (CID 158302831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).