2-[3-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)anilino]benzoic acid

C21H16ClNO3 — CID 146019238

IUPAC2-[3-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1cccc(Cl)c1-c1ccc2c(c1)CCO2
InChIInChI=1S/C21H16ClNO3/c22-16-5-3-7-18(23-17-6-2-1-4-15(17)21(24)25)20(16)14-8-9-19-13(12-14)10-11-26-19/h1-9,12,23H,10-11H2,(H,24,25)
InChIKeyLOEBSRSQBHSNFT-UHFFFAOYSA-N
MW365.82 g/mol
LogP5.38
Rot. Bonds4

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

2-[3-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)anilino]benzoic acid (PubChem CID 146019238) has the molecular formula C21H16ClNO3 and a molecular weight of 365.82 g/mol. Its IUPAC name is 2-[3-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)anilino]benzoic acid.

Molecular Properties

Compound Name2-[3-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)anilino]benzoic acid
PubChem CID146019238
Molecular FormulaC21H16ClNO3
Molecular Weight365.82 g/mol
Exact Mass365.08
IUPAC Name2-[3-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1cccc(Cl)c1-c1ccc2c(c1)CCO2
InChIInChI=1S/C21H16ClNO3/c22-16-5-3-7-18(23-17-6-2-1-4-15(17)21(24)25)20(16)14-8-9-19-13(12-14)10-11-26-19/h1-9,12,23H,10-11H2,(H,24,25)
InChIKeyLOEBSRSQBHSNFT-UHFFFAOYSA-N
XLogP5.38
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.82
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)anilino]benzoic acid?
The IUPAC name of 2-[3-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)anilino]benzoic acid (CID 146019238) is 2-[3-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)anilino]benzoic acid.
What is the SMILES notation for 2-[3-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)anilino]benzoic acid?
The canonical SMILES for 2-[3-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)anilino]benzoic acid is O=C(O)c1ccccc1Nc1cccc(Cl)c1-c1ccc2c(c1)CCO2.
What is the InChIKey of 2-[3-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)anilino]benzoic acid?
The InChIKey is LOEBSRSQBHSNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO3/c22-16-5-3-7-18(23-17-6-2-1-4-15(17)21(24)25)20(16)14-8-9-19-13(12-14)10-11-26-19/h1-9,12,23H,10-11H2,(H,24,25).
What are the key properties of 2-[3-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)anilino]benzoic acid?
2-[3-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)anilino]benzoic acid has a molecular weight of 365.82 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)anilino]benzoic acid is sourced from PubChem (CID 146019238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).