3-[2,2-difluoro-3-[(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)methyl]-1-methylcyclopropyl]propanoic acid

C18H20F2O6 — CID 15625173

IUPAC3-[2,2-difluoro-3-[(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)methyl]-1-methylcyclopropyl]propanoic acid
SMILESCOc1c(C)c2c(c(O)c1CC1C(F)(F)C1(C)CCC(=O)O)C(=O)OC2
InChIInChI=1S/C18H20F2O6/c1-8-10-7-26-16(24)13(10)14(23)9(15(8)25-3)6-11-17(2,18(11,19)20)5-4-12(21)22/h11,23H,4-7H2,1-3H3,(H,21,22)
InChIKeySHJCHUDCPAFOOE-UHFFFAOYSA-N
MW370.35 g/mol
LogP3.06
Rot. Bonds6

About 3-[2,2-difluoro-3-[(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)methyl]-1-methylcyclopropyl]propanoic acid

3-[2,2-difluoro-3-[(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)methyl]-1-methylcyclopropyl]propanoic acid (PubChem CID 15625173) has the molecular formula C18H20F2O6 and a molecular weight of 370.35 g/mol. Its IUPAC name is 3-[2,2-difluoro-3-[(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)methyl]-1-methylcyclopropyl]propanoic acid.

Molecular Properties

Compound Name3-[2,2-difluoro-3-[(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)methyl]-1-methylcyclopropyl]propanoic acid
PubChem CID15625173
Molecular FormulaC18H20F2O6
Molecular Weight370.35 g/mol
Exact Mass370.12
IUPAC Name3-[2,2-difluoro-3-[(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)methyl]-1-methylcyclopropyl]propanoic acid
SMILESCOc1c(C)c2c(c(O)c1CC1C(F)(F)C1(C)CCC(=O)O)C(=O)OC2
InChIInChI=1S/C18H20F2O6/c1-8-10-7-26-16(24)13(10)14(23)9(15(8)25-3)6-11-17(2,18(11,19)20)5-4-12(21)22/h11,23H,4-7H2,1-3H3,(H,21,22)
InChIKeySHJCHUDCPAFOOE-UHFFFAOYSA-N
XLogP3.06
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2,2-difluoro-3-[(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)methyl]-1-methylcyclopropyl]propanoic acid?
The IUPAC name of 3-[2,2-difluoro-3-[(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)methyl]-1-methylcyclopropyl]propanoic acid (CID 15625173) is 3-[2,2-difluoro-3-[(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)methyl]-1-methylcyclopropyl]propanoic acid.
What is the SMILES notation for 3-[2,2-difluoro-3-[(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)methyl]-1-methylcyclopropyl]propanoic acid?
The canonical SMILES for 3-[2,2-difluoro-3-[(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)methyl]-1-methylcyclopropyl]propanoic acid is COc1c(C)c2c(c(O)c1CC1C(F)(F)C1(C)CCC(=O)O)C(=O)OC2.
What is the InChIKey of 3-[2,2-difluoro-3-[(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)methyl]-1-methylcyclopropyl]propanoic acid?
The InChIKey is SHJCHUDCPAFOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2O6/c1-8-10-7-26-16(24)13(10)14(23)9(15(8)25-3)6-11-17(2,18(11,19)20)5-4-12(21)22/h11,23H,4-7H2,1-3H3,(H,21,22).
What are the key properties of 3-[2,2-difluoro-3-[(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)methyl]-1-methylcyclopropyl]propanoic acid?
3-[2,2-difluoro-3-[(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)methyl]-1-methylcyclopropyl]propanoic acid has a molecular weight of 370.35 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-difluoro-3-[(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)methyl]-1-methylcyclopropyl]propanoic acid is sourced from PubChem (CID 15625173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).