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

C17H11Cl3O5 — CID 21268667

IUPAC2-[6-hydroxy-7-(2,4,6-trichlorobenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid
SMILESO=C(O)Cc1cc2c(c(C(=O)c3c(Cl)cc(Cl)cc3Cl)c1O)OCC2
InChIInChI=1S/C17H11Cl3O5/c18-9-5-10(19)13(11(20)6-9)16(24)14-15(23)8(4-12(21)22)3-7-1-2-25-17(7)14/h3,5-6,23H,1-2,4H2,(H,21,22)
InChIKeyBYUNEJVRWSWLCZ-UHFFFAOYSA-N
MW401.63 g/mol
LogP4.15
Rot. Bonds4

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

2-[6-hydroxy-7-(2,4,6-trichlorobenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid (PubChem CID 21268667) has the molecular formula C17H11Cl3O5 and a molecular weight of 401.63 g/mol. Its IUPAC name is 2-[6-hydroxy-7-(2,4,6-trichlorobenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid.

Molecular Properties

Compound Name2-[6-hydroxy-7-(2,4,6-trichlorobenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid
PubChem CID21268667
Molecular FormulaC17H11Cl3O5
Molecular Weight401.63 g/mol
Exact Mass399.97
IUPAC Name2-[6-hydroxy-7-(2,4,6-trichlorobenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid
SMILESO=C(O)Cc1cc2c(c(C(=O)c3c(Cl)cc(Cl)cc3Cl)c1O)OCC2
InChIInChI=1S/C17H11Cl3O5/c18-9-5-10(19)13(11(20)6-9)16(24)14-15(23)8(4-12(21)22)3-7-1-2-25-17(7)14/h3,5-6,23H,1-2,4H2,(H,21,22)
InChIKeyBYUNEJVRWSWLCZ-UHFFFAOYSA-N
XLogP4.15
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.63
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[7-(4-chlorobenzoyl)-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]acetic acid
CID 21268622
2-[6-hydroxy-7-(4-methylsulfonylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid
CID 21268719
2-(3,5-dichloro-2-hydroxyphenyl)acetic acid
CID 70463293
2-[6-methyl-7-(4-methylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid
CID 21268669
7-chloro-6-hydroxy-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 83886439
2-(7-benzoyl-6-methoxy-2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 21268616
2-[2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-oxoethoxy]acetic acid
CID 104545039
2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl-ethylamino]acetic acid
CID 113403387
1-(7-chloro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 83885873
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)but-3-en-2-one
CID 103453608
4-chloro-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)butan-1-one
CID 105400931
2-[1-[2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)ethyl]cyclopentyl]acetic acid
CID 104546079

Frequently Asked Questions

What is the IUPAC name of 2-[6-hydroxy-7-(2,4,6-trichlorobenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid?
The IUPAC name of 2-[6-hydroxy-7-(2,4,6-trichlorobenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid (CID 21268667) is 2-[6-hydroxy-7-(2,4,6-trichlorobenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid.
What is the SMILES notation for 2-[6-hydroxy-7-(2,4,6-trichlorobenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid?
The canonical SMILES for 2-[6-hydroxy-7-(2,4,6-trichlorobenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid is O=C(O)Cc1cc2c(c(C(=O)c3c(Cl)cc(Cl)cc3Cl)c1O)OCC2.
What is the InChIKey of 2-[6-hydroxy-7-(2,4,6-trichlorobenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid?
The InChIKey is BYUNEJVRWSWLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl3O5/c18-9-5-10(19)13(11(20)6-9)16(24)14-15(23)8(4-12(21)22)3-7-1-2-25-17(7)14/h3,5-6,23H,1-2,4H2,(H,21,22).
What are the key properties of 2-[6-hydroxy-7-(2,4,6-trichlorobenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid?
2-[6-hydroxy-7-(2,4,6-trichlorobenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid has a molecular weight of 401.63 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-hydroxy-7-(2,4,6-trichlorobenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid is sourced from PubChem (CID 21268667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).