2-[7-(4-chlorobenzoyl)-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]acetic acid

C17H13ClO5 — CID 21268622

IUPAC2-[7-(4-chlorobenzoyl)-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]acetic acid
SMILESO=C(O)Cc1cc2c(c(C(=O)c3ccc(Cl)cc3)c1O)OCC2
InChIInChI=1S/C17H13ClO5/c18-12-3-1-9(2-4-12)15(21)14-16(22)11(8-13(19)20)7-10-5-6-23-17(10)14/h1-4,7,22H,5-6,8H2,(H,19,20)
InChIKeyQXTKNFRYFSPWOU-UHFFFAOYSA-N
MW332.74 g/mol
LogP2.84
Rot. Bonds4

About 2-[7-(4-chlorobenzoyl)-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]acetic acid

2-[7-(4-chlorobenzoyl)-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]acetic acid (PubChem CID 21268622) has the molecular formula C17H13ClO5 and a molecular weight of 332.74 g/mol. Its IUPAC name is 2-[7-(4-chlorobenzoyl)-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(4-chlorobenzoyl)-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]acetic acid
PubChem CID21268622
Molecular FormulaC17H13ClO5
Molecular Weight332.74 g/mol
Exact Mass332.05
IUPAC Name2-[7-(4-chlorobenzoyl)-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]acetic acid
SMILESO=C(O)Cc1cc2c(c(C(=O)c3ccc(Cl)cc3)c1O)OCC2
InChIInChI=1S/C17H13ClO5/c18-12-3-1-9(2-4-12)15(21)14-16(22)11(8-13(19)20)7-10-5-6-23-17(10)14/h1-4,7,22H,5-6,8H2,(H,19,20)
InChIKeyQXTKNFRYFSPWOU-UHFFFAOYSA-N
XLogP2.84
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.74
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-hydroxy-7-(2,4,6-trichlorobenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid
CID 21268667
2-[6-hydroxy-7-(4-methylsulfonylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid
CID 21268719
2-[6-methyl-7-(4-methylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid
CID 21268669
2-(7-benzoyl-6-methoxy-2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 21268616
2-[7-(4-chlorobenzoyl)-6-methoxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid
CID 21268705
(6-hydroxy-5-propan-2-yl-2,3-dihydro-1-benzofuran-7-yl)-(4-methylsulfonylphenyl)methanone
CID 57086090
5-(4-chlorophenyl)-2,3-dihydro-1-benzofuran-7-carboxylic acid
CID 69167894
7-chloro-6-hydroxy-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 83886439
2-(4-chlorophenyl)-N-cyclopropyl-N-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-ylmethyl)acetamide
CID 113096362
(4-amino-3-chlorophenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone
CID 104544276
(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(3-chloro-4-iodophenyl)methanone
CID 103219837
(3-bromo-4-chlorophenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone
CID 107998411

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorobenzoyl)-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]acetic acid?
The IUPAC name of 2-[7-(4-chlorobenzoyl)-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]acetic acid (CID 21268622) is 2-[7-(4-chlorobenzoyl)-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]acetic acid.
What is the SMILES notation for 2-[7-(4-chlorobenzoyl)-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]acetic acid?
The canonical SMILES for 2-[7-(4-chlorobenzoyl)-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]acetic acid is O=C(O)Cc1cc2c(c(C(=O)c3ccc(Cl)cc3)c1O)OCC2.
What is the InChIKey of 2-[7-(4-chlorobenzoyl)-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]acetic acid?
The InChIKey is QXTKNFRYFSPWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO5/c18-12-3-1-9(2-4-12)15(21)14-16(22)11(8-13(19)20)7-10-5-6-23-17(10)14/h1-4,7,22H,5-6,8H2,(H,19,20).
What are the key properties of 2-[7-(4-chlorobenzoyl)-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]acetic acid?
2-[7-(4-chlorobenzoyl)-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]acetic acid has a molecular weight of 332.74 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-chlorobenzoyl)-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]acetic acid is sourced from PubChem (CID 21268622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).