3-[3-(2,4-dichloroanilino)-2,3-dihydro-1-benzofuran-5-yl]benzoic acid

C21H15Cl2NO3 — CID 67059856

IUPAC3-[3-(2,4-dichloroanilino)-2,3-dihydro-1-benzofuran-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc3c(c2)C(Nc2ccc(Cl)cc2Cl)CO3)c1
InChIInChI=1S/C21H15Cl2NO3/c22-15-5-6-18(17(23)10-15)24-19-11-27-20-7-4-13(9-16(19)20)12-2-1-3-14(8-12)21(25)26/h1-10,19,24H,11H2,(H,25,26)
InChIKeyRBNMKKKPWDJEJR-UHFFFAOYSA-N
MW400.26 g/mol
LogP5.90
Rot. Bonds4

About 3-[3-(2,4-dichloroanilino)-2,3-dihydro-1-benzofuran-5-yl]benzoic acid

3-[3-(2,4-dichloroanilino)-2,3-dihydro-1-benzofuran-5-yl]benzoic acid (PubChem CID 67059856) has the molecular formula C21H15Cl2NO3 and a molecular weight of 400.26 g/mol. Its IUPAC name is 3-[3-(2,4-dichloroanilino)-2,3-dihydro-1-benzofuran-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-(2,4-dichloroanilino)-2,3-dihydro-1-benzofuran-5-yl]benzoic acid
PubChem CID67059856
Molecular FormulaC21H15Cl2NO3
Molecular Weight400.26 g/mol
Exact Mass399.04
IUPAC Name3-[3-(2,4-dichloroanilino)-2,3-dihydro-1-benzofuran-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc3c(c2)C(Nc2ccc(Cl)cc2Cl)CO3)c1
InChIInChI=1S/C21H15Cl2NO3/c22-15-5-6-18(17(23)10-15)24-19-11-27-20-7-4-13(9-16(19)20)12-2-1-3-14(8-12)21(25)26/h1-10,19,24H,11H2,(H,25,26)
InChIKeyRBNMKKKPWDJEJR-UHFFFAOYSA-N
XLogP5.90
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.26
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-dichloroanilino)-2,3-dihydro-1-benzofuran-5-yl]benzoic acid?
The IUPAC name of 3-[3-(2,4-dichloroanilino)-2,3-dihydro-1-benzofuran-5-yl]benzoic acid (CID 67059856) is 3-[3-(2,4-dichloroanilino)-2,3-dihydro-1-benzofuran-5-yl]benzoic acid.
What is the SMILES notation for 3-[3-(2,4-dichloroanilino)-2,3-dihydro-1-benzofuran-5-yl]benzoic acid?
The canonical SMILES for 3-[3-(2,4-dichloroanilino)-2,3-dihydro-1-benzofuran-5-yl]benzoic acid is O=C(O)c1cccc(-c2ccc3c(c2)C(Nc2ccc(Cl)cc2Cl)CO3)c1.
What is the InChIKey of 3-[3-(2,4-dichloroanilino)-2,3-dihydro-1-benzofuran-5-yl]benzoic acid?
The InChIKey is RBNMKKKPWDJEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2NO3/c22-15-5-6-18(17(23)10-15)24-19-11-27-20-7-4-13(9-16(19)20)12-2-1-3-14(8-12)21(25)26/h1-10,19,24H,11H2,(H,25,26).
What are the key properties of 3-[3-(2,4-dichloroanilino)-2,3-dihydro-1-benzofuran-5-yl]benzoic acid?
3-[3-(2,4-dichloroanilino)-2,3-dihydro-1-benzofuran-5-yl]benzoic acid has a molecular weight of 400.26 g/mol, XLogP of 5.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-dichloroanilino)-2,3-dihydro-1-benzofuran-5-yl]benzoic acid is sourced from PubChem (CID 67059856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).