methyl 2-[(3S)-7-bromo-5-chloro-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C18H14BrCl3O4 — CID 118667051

IUPACmethyl 2-[(3S)-7-bromo-5-chloro-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2c1cc(Cl)c(OCc1ccc(Cl)cc1Cl)c2Br
InChIInChI=1S/C18H14BrCl3O4/c1-24-15(23)4-10-8-25-17-12(10)6-14(22)18(16(17)19)26-7-9-2-3-11(20)5-13(9)21/h2-3,5-6,10H,4,7-8H2,1H3/t10-/m1/s1
InChIKeySETHEEOIKGTZHH-SNVBAGLBSA-N
MW480.57 g/mol
LogP6.03
Rot. Bonds5

About methyl 2-[(3S)-7-bromo-5-chloro-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-7-bromo-5-chloro-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 118667051) has the molecular formula C18H14BrCl3O4 and a molecular weight of 480.57 g/mol. Its IUPAC name is methyl 2-[(3S)-7-bromo-5-chloro-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-7-bromo-5-chloro-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID118667051
Molecular FormulaC18H14BrCl3O4
Molecular Weight480.57 g/mol
Exact Mass477.91
IUPAC Namemethyl 2-[(3S)-7-bromo-5-chloro-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2c1cc(Cl)c(OCc1ccc(Cl)cc1Cl)c2Br
InChIInChI=1S/C18H14BrCl3O4/c1-24-15(23)4-10-8-25-17-12(10)6-14(22)18(16(17)19)26-7-9-2-3-11(20)5-13(9)21/h2-3,5-6,10H,4,7-8H2,1H3/t10-/m1/s1
InChIKeySETHEEOIKGTZHH-SNVBAGLBSA-N
XLogP6.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-7-bromo-5-chloro-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-7-bromo-5-chloro-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 118667051) is methyl 2-[(3S)-7-bromo-5-chloro-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-7-bromo-5-chloro-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-7-bromo-5-chloro-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2c1cc(Cl)c(OCc1ccc(Cl)cc1Cl)c2Br.
What is the InChIKey of methyl 2-[(3S)-7-bromo-5-chloro-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is SETHEEOIKGTZHH-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H14BrCl3O4/c1-24-15(23)4-10-8-25-17-12(10)6-14(22)18(16(17)19)26-7-9-2-3-11(20)5-13(9)21/h2-3,5-6,10H,4,7-8H2,1H3/t10-/m1/s1.
What are the key properties of methyl 2-[(3S)-7-bromo-5-chloro-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-7-bromo-5-chloro-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 480.57 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-7-bromo-5-chloro-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 118667051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).