methyl 2-[(3S)-6-[1-(2,4-dichlorophenyl)ethoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C19H18Cl2O4 — CID 118667053

About methyl 2-[(3S)-6-[1-(2,4-dichlorophenyl)ethoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[1-(2,4-dichlorophenyl)ethoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 118667053) has the molecular formula C19H18Cl2O4 and a molecular weight of 381.26 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[1-(2,4-dichlorophenyl)ethoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(3S)-6-[1-(2,4-dichlorophenyl)ethoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 118667053
• Molecular Formula: C19H18Cl2O4
• Molecular Weight: 381.26 g/mol
• Exact Mass: 380.06
• IUPAC Name: methyl 2-[(3S)-6-[1-(2,4-dichlorophenyl)ethoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• SMILES: COC(=O)C[C@@H]1COc2cc(OC(C)c3ccc(Cl)cc3Cl)ccc21
• InChI: InChI=1S/C19H18Cl2O4/c1-11(15-5-3-13(20)8-17(15)21)25-14-4-6-16-12(7-19(22)23-2)10-24-18(16)9-14/h3-6,8-9,11-12H,7,10H2,1-2H3/t11?,12-/m1/s1
• InChIKey: RHBBSQDODNPYAP-PIJUOVFKSA-N
• XLogP: 5.17
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.26
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[1-(2,4-dichlorophenyl)ethoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The IUPAC name of methyl 2-[(3S)-6-[1-(2,4-dichlorophenyl)ethoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 118667053) is methyl 2-[(3S)-6-[1-(2,4-dichlorophenyl)ethoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

What is the SMILES notation for methyl 2-[(3S)-6-[1-(2,4-dichlorophenyl)ethoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The canonical SMILES for methyl 2-[(3S)-6-[1-(2,4-dichlorophenyl)ethoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2cc(OC(C)c3ccc(Cl)cc3Cl)ccc21.

What is the InChIKey of methyl 2-[(3S)-6-[1-(2,4-dichlorophenyl)ethoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The InChIKey is RHBBSQDODNPYAP-PIJUOVFKSA-N. The full InChI is InChI=1S/C19H18Cl2O4/c1-11(15-5-3-13(20)8-17(15)21)25-14-4-6-16-12(7-19(22)23-2)10-24-18(16)9-14/h3-6,8-9,11-12H,7,10H2,1-2H3/t11?,12-/m1/s1.

What are the key properties of methyl 2-[(3S)-6-[1-(2,4-dichlorophenyl)ethoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

methyl 2-[(3S)-6-[1-(2,4-dichlorophenyl)ethoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 381.26 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S)-6-[1-(2,4-dichlorophenyl)ethoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 118667053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).