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

C18H14BrCl3O4 — CID 118656207

IUPAC2-[(3S)-7-bromo-5-chloro-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
SMILESCC(C(=O)O)[C@@H]1COc2c1cc(Cl)c(OCc1ccc(Cl)cc1Cl)c2Br
InChIInChI=1S/C18H14BrCl3O4/c1-8(18(23)24)12-7-26-16-11(12)5-14(22)17(15(16)19)25-6-9-2-3-10(20)4-13(9)21/h2-5,8,12H,6-7H2,1H3,(H,23,24)/t8?,12-/m0/s1
InChIKeyOYTSNXMXRMKOJW-MYIOLCAUSA-N
MW480.57 g/mol
LogP6.18
Rot. Bonds5

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

2-[(3S)-7-bromo-5-chloro-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid (PubChem CID 118656207) has the molecular formula C18H14BrCl3O4 and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-[(3S)-7-bromo-5-chloro-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[(3S)-7-bromo-5-chloro-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
PubChem CID118656207
Molecular FormulaC18H14BrCl3O4
Molecular Weight480.57 g/mol
Exact Mass477.91
IUPAC Name2-[(3S)-7-bromo-5-chloro-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
SMILESCC(C(=O)O)[C@@H]1COc2c1cc(Cl)c(OCc1ccc(Cl)cc1Cl)c2Br
InChIInChI=1S/C18H14BrCl3O4/c1-8(18(23)24)12-7-26-16-11(12)5-14(22)17(15(16)19)25-6-9-2-3-10(20)4-13(9)21/h2-5,8,12H,6-7H2,1H3,(H,23,24)/t8?,12-/m0/s1
InChIKeyOYTSNXMXRMKOJW-MYIOLCAUSA-N
XLogP6.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-7-bromo-5-chloro-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
The IUPAC name of 2-[(3S)-7-bromo-5-chloro-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid (CID 118656207) is 2-[(3S)-7-bromo-5-chloro-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid.
What is the SMILES notation for 2-[(3S)-7-bromo-5-chloro-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
The canonical SMILES for 2-[(3S)-7-bromo-5-chloro-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid is CC(C(=O)O)[C@@H]1COc2c1cc(Cl)c(OCc1ccc(Cl)cc1Cl)c2Br.
What is the InChIKey of 2-[(3S)-7-bromo-5-chloro-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
The InChIKey is OYTSNXMXRMKOJW-MYIOLCAUSA-N. The full InChI is InChI=1S/C18H14BrCl3O4/c1-8(18(23)24)12-7-26-16-11(12)5-14(22)17(15(16)19)25-6-9-2-3-10(20)4-13(9)21/h2-5,8,12H,6-7H2,1H3,(H,23,24)/t8?,12-/m0/s1.
What are the key properties of 2-[(3S)-7-bromo-5-chloro-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
2-[(3S)-7-bromo-5-chloro-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid has a molecular weight of 480.57 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-7-bromo-5-chloro-6-[(2,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid is sourced from PubChem (CID 118656207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).