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

C11H10BrClO4 — CID 140664095

IUPACmethyl 2-[(3S)-7-bromo-5-chloro-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2c1cc(Cl)c(O)c2Br
InChIInChI=1S/C11H10BrClO4/c1-16-8(14)2-5-4-17-11-6(5)3-7(13)10(15)9(11)12/h3,5,15H,2,4H2,1H3/t5-/m1/s1
InChIKeyDNAAYBGMWDEJLW-RXMQYKEDSA-N
MW321.55 g/mol
LogP2.85
Rot. Bonds2

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

methyl 2-[(3S)-7-bromo-5-chloro-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 140664095) has the molecular formula C11H10BrClO4 and a molecular weight of 321.55 g/mol. Its IUPAC name is methyl 2-[(3S)-7-bromo-5-chloro-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-7-bromo-5-chloro-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID140664095
Molecular FormulaC11H10BrClO4
Molecular Weight321.55 g/mol
Exact Mass319.95
IUPAC Namemethyl 2-[(3S)-7-bromo-5-chloro-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2c1cc(Cl)c(O)c2Br
InChIInChI=1S/C11H10BrClO4/c1-16-8(14)2-5-4-17-11-6(5)3-7(13)10(15)9(11)12/h3,5,15H,2,4H2,1H3/t5-/m1/s1
InChIKeyDNAAYBGMWDEJLW-RXMQYKEDSA-N
XLogP2.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.55
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(3S)-7-bromo-5-chloro-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetate with MolForge

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Related Compounds

4-(8-Bromo-6-chloro-4-(ethoxycarbonyl)chroman-7-yloxy)benzoic acid
CID 67080483
Ethyl 8-bromo-6-chloro-7-hydroxychroman-4-carboxylate
CID 67080498
2-[(3S)-7-bromo-5-chloro-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
CID 89768182
2-[(3S)-7-bromo-5-chloro-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 89768201
2-[(3S)-5-chloro-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 89769075
2-[(3S)-5-chloro-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
CID 118656190
2-[(3S)-7-bromo-5-chloro-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
CID 118656207
2-[(3S)-5-bromo-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
CID 118656220
methyl 2-[(3S)-7-bromo-5-chloro-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 118667051
8-bromo-6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 130067130
2-[(3S)-7-bromo-5-chloro-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 130273336
2-[(3S)-5-bromo-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 130274654

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-7-bromo-5-chloro-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-7-bromo-5-chloro-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 140664095) is methyl 2-[(3S)-7-bromo-5-chloro-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-7-bromo-5-chloro-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-7-bromo-5-chloro-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2c1cc(Cl)c(O)c2Br.
What is the InChIKey of methyl 2-[(3S)-7-bromo-5-chloro-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is DNAAYBGMWDEJLW-RXMQYKEDSA-N. The full InChI is InChI=1S/C11H10BrClO4/c1-16-8(14)2-5-4-17-11-6(5)3-7(13)10(15)9(11)12/h3,5,15H,2,4H2,1H3/t5-/m1/s1.
What are the key properties of methyl 2-[(3S)-7-bromo-5-chloro-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-7-bromo-5-chloro-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 321.55 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 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-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 140664095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).