2-(7-benzoyl-6-methoxy-2,3-dihydro-1-benzofuran-5-yl)acetic acid

C18H16O5 — CID 21268616

IUPAC2-(7-benzoyl-6-methoxy-2,3-dihydro-1-benzofuran-5-yl)acetic acid
SMILESCOc1c(CC(=O)O)cc2c(c1C(=O)c1ccccc1)OCC2
InChIInChI=1S/C18H16O5/c1-22-17-13(10-14(19)20)9-12-7-8-23-18(12)15(17)16(21)11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3,(H,19,20)
InChIKeyVBTAASWNDUZARG-UHFFFAOYSA-N
MW312.32 g/mol
LogP2.49
Rot. Bonds5

About 2-(7-benzoyl-6-methoxy-2,3-dihydro-1-benzofuran-5-yl)acetic acid

2-(7-benzoyl-6-methoxy-2,3-dihydro-1-benzofuran-5-yl)acetic acid (PubChem CID 21268616) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is 2-(7-benzoyl-6-methoxy-2,3-dihydro-1-benzofuran-5-yl)acetic acid.

Molecular Properties

Compound Name2-(7-benzoyl-6-methoxy-2,3-dihydro-1-benzofuran-5-yl)acetic acid
PubChem CID21268616
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name2-(7-benzoyl-6-methoxy-2,3-dihydro-1-benzofuran-5-yl)acetic acid
SMILESCOc1c(CC(=O)O)cc2c(c1C(=O)c1ccccc1)OCC2
InChIInChI=1S/C18H16O5/c1-22-17-13(10-14(19)20)9-12-7-8-23-18(12)15(17)16(21)11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3,(H,19,20)
InChIKeyVBTAASWNDUZARG-UHFFFAOYSA-N
XLogP2.49
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(7-benzoyl-6-methoxy-2,3-dihydro-1-benzofuran-5-yl)acetic acid?
The IUPAC name of 2-(7-benzoyl-6-methoxy-2,3-dihydro-1-benzofuran-5-yl)acetic acid (CID 21268616) is 2-(7-benzoyl-6-methoxy-2,3-dihydro-1-benzofuran-5-yl)acetic acid.
What is the SMILES notation for 2-(7-benzoyl-6-methoxy-2,3-dihydro-1-benzofuran-5-yl)acetic acid?
The canonical SMILES for 2-(7-benzoyl-6-methoxy-2,3-dihydro-1-benzofuran-5-yl)acetic acid is COc1c(CC(=O)O)cc2c(c1C(=O)c1ccccc1)OCC2.
What is the InChIKey of 2-(7-benzoyl-6-methoxy-2,3-dihydro-1-benzofuran-5-yl)acetic acid?
The InChIKey is VBTAASWNDUZARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5/c1-22-17-13(10-14(19)20)9-12-7-8-23-18(12)15(17)16(21)11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3,(H,19,20).
What are the key properties of 2-(7-benzoyl-6-methoxy-2,3-dihydro-1-benzofuran-5-yl)acetic acid?
2-(7-benzoyl-6-methoxy-2,3-dihydro-1-benzofuran-5-yl)acetic acid has a molecular weight of 312.32 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-benzoyl-6-methoxy-2,3-dihydro-1-benzofuran-5-yl)acetic acid is sourced from PubChem (CID 21268616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).