2-[[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-1-bicyclo[2.2.1]heptanyl]methoxy]acetic acid

C21H27ClO5 — CID 86300074

IUPAC2-[[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-1-bicyclo[2.2.1]heptanyl]methoxy]acetic acid
SMILESCC1(C)Cc2cc(Cl)cc(COC34CCC(COCC(=O)O)(CC3)C4)c2O1
InChIInChI=1S/C21H27ClO5/c1-19(2)9-14-7-16(22)8-15(18(14)27-19)10-26-21-5-3-20(12-21,4-6-21)13-25-11-17(23)24/h7-8H,3-6,9-13H2,1-2H3,(H,23,24)
InChIKeyTYKFQPPFVWSNPB-UHFFFAOYSA-N
MW394.90 g/mol
LogP4.37
Rot. Bonds7

About 2-[[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-1-bicyclo[2.2.1]heptanyl]methoxy]acetic acid

2-[[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-1-bicyclo[2.2.1]heptanyl]methoxy]acetic acid (PubChem CID 86300074) has the molecular formula C21H27ClO5 and a molecular weight of 394.90 g/mol. Its IUPAC name is 2-[[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-1-bicyclo[2.2.1]heptanyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-1-bicyclo[2.2.1]heptanyl]methoxy]acetic acid
PubChem CID86300074
Molecular FormulaC21H27ClO5
Molecular Weight394.90 g/mol
Exact Mass394.15
IUPAC Name2-[[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-1-bicyclo[2.2.1]heptanyl]methoxy]acetic acid
SMILESCC1(C)Cc2cc(Cl)cc(COC34CCC(COCC(=O)O)(CC3)C4)c2O1
InChIInChI=1S/C21H27ClO5/c1-19(2)9-14-7-16(22)8-15(18(14)27-19)10-26-21-5-3-20(12-21,4-6-21)13-25-11-17(23)24/h7-8H,3-6,9-13H2,1-2H3,(H,23,24)
InChIKeyTYKFQPPFVWSNPB-UHFFFAOYSA-N
XLogP4.37
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-1-bicyclo[2.2.1]heptanyl]methoxy]acetic acid?
The IUPAC name of 2-[[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-1-bicyclo[2.2.1]heptanyl]methoxy]acetic acid (CID 86300074) is 2-[[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-1-bicyclo[2.2.1]heptanyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-1-bicyclo[2.2.1]heptanyl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-1-bicyclo[2.2.1]heptanyl]methoxy]acetic acid is CC1(C)Cc2cc(Cl)cc(COC34CCC(COCC(=O)O)(CC3)C4)c2O1.
What is the InChIKey of 2-[[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-1-bicyclo[2.2.1]heptanyl]methoxy]acetic acid?
The InChIKey is TYKFQPPFVWSNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClO5/c1-19(2)9-14-7-16(22)8-15(18(14)27-19)10-26-21-5-3-20(12-21,4-6-21)13-25-11-17(23)24/h7-8H,3-6,9-13H2,1-2H3,(H,23,24).
What are the key properties of 2-[[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-1-bicyclo[2.2.1]heptanyl]methoxy]acetic acid?
2-[[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-1-bicyclo[2.2.1]heptanyl]methoxy]acetic acid has a molecular weight of 394.90 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-1-bicyclo[2.2.1]heptanyl]methoxy]acetic acid is sourced from PubChem (CID 86300074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).