2-[6-[(3-pyrrol-1-ylphenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C21H19NO4 — CID 127031409

IUPAC2-[6-[(3-pyrrol-1-ylphenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESO=C(O)CC1COc2cc(OCc3cccc(-n4cccc4)c3)ccc21
InChIInChI=1S/C21H19NO4/c23-21(24)11-16-14-26-20-12-18(6-7-19(16)20)25-13-15-4-3-5-17(10-15)22-8-1-2-9-22/h1-10,12,16H,11,13-14H2,(H,23,24)
InChIKeyUBTDWIBVVUWSFE-UHFFFAOYSA-N
MW349.39 g/mol
LogP4.01
Rot. Bonds6

About 2-[6-[(3-pyrrol-1-ylphenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[(3-pyrrol-1-ylphenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 127031409) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-[6-[(3-pyrrol-1-ylphenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[(3-pyrrol-1-ylphenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID127031409
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name2-[6-[(3-pyrrol-1-ylphenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESO=C(O)CC1COc2cc(OCc3cccc(-n4cccc4)c3)ccc21
InChIInChI=1S/C21H19NO4/c23-21(24)11-16-14-26-20-12-18(6-7-19(16)20)25-13-15-4-3-5-17(10-15)22-8-1-2-9-22/h1-10,12,16H,11,13-14H2,(H,23,24)
InChIKeyUBTDWIBVVUWSFE-UHFFFAOYSA-N
XLogP4.01
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3-pyrrol-1-ylphenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[(3-pyrrol-1-ylphenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 127031409) is 2-[6-[(3-pyrrol-1-ylphenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[(3-pyrrol-1-ylphenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[(3-pyrrol-1-ylphenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is O=C(O)CC1COc2cc(OCc3cccc(-n4cccc4)c3)ccc21.
What is the InChIKey of 2-[6-[(3-pyrrol-1-ylphenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is UBTDWIBVVUWSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c23-21(24)11-16-14-26-20-12-18(6-7-19(16)20)25-13-15-4-3-5-17(10-15)22-8-1-2-9-22/h1-10,12,16H,11,13-14H2,(H,23,24).
What are the key properties of 2-[6-[(3-pyrrol-1-ylphenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[(3-pyrrol-1-ylphenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 349.39 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3-pyrrol-1-ylphenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 127031409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).