6-[3-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)anilino]-3-fluoro-2-methylbenzoic acid

C22H17ClFNO3 — CID 156702912

IUPAC6-[3-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)anilino]-3-fluoro-2-methylbenzoic acid
SMILESCc1c(F)ccc(Nc2cccc(Cl)c2-c2ccc3c(c2)CCO3)c1C(=O)O
InChIInChI=1S/C22H17ClFNO3/c1-12-16(24)6-7-18(20(12)22(26)27)25-17-4-2-3-15(23)21(17)14-5-8-19-13(11-14)9-10-28-19/h2-8,11,25H,9-10H2,1H3,(H,26,27)
InChIKeyAEXSFYRPHQUGTJ-UHFFFAOYSA-N
MW397.83 g/mol
LogP5.83
Rot. Bonds4

About 6-[3-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)anilino]-3-fluoro-2-methylbenzoic acid

6-[3-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)anilino]-3-fluoro-2-methylbenzoic acid (PubChem CID 156702912) has the molecular formula C22H17ClFNO3 and a molecular weight of 397.83 g/mol. Its IUPAC name is 6-[3-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)anilino]-3-fluoro-2-methylbenzoic acid.

Molecular Properties

Compound Name6-[3-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)anilino]-3-fluoro-2-methylbenzoic acid
PubChem CID156702912
Molecular FormulaC22H17ClFNO3
Molecular Weight397.83 g/mol
Exact Mass397.09
IUPAC Name6-[3-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)anilino]-3-fluoro-2-methylbenzoic acid
SMILESCc1c(F)ccc(Nc2cccc(Cl)c2-c2ccc3c(c2)CCO3)c1C(=O)O
InChIInChI=1S/C22H17ClFNO3/c1-12-16(24)6-7-18(20(12)22(26)27)25-17-4-2-3-15(23)21(17)14-5-8-19-13(11-14)9-10-28-19/h2-8,11,25H,9-10H2,1H3,(H,26,27)
InChIKeyAEXSFYRPHQUGTJ-UHFFFAOYSA-N
XLogP5.83
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.83
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)anilino]-3-fluoro-2-methylbenzoic acid?
The IUPAC name of 6-[3-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)anilino]-3-fluoro-2-methylbenzoic acid (CID 156702912) is 6-[3-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)anilino]-3-fluoro-2-methylbenzoic acid.
What is the SMILES notation for 6-[3-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)anilino]-3-fluoro-2-methylbenzoic acid?
The canonical SMILES for 6-[3-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)anilino]-3-fluoro-2-methylbenzoic acid is Cc1c(F)ccc(Nc2cccc(Cl)c2-c2ccc3c(c2)CCO3)c1C(=O)O.
What is the InChIKey of 6-[3-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)anilino]-3-fluoro-2-methylbenzoic acid?
The InChIKey is AEXSFYRPHQUGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFNO3/c1-12-16(24)6-7-18(20(12)22(26)27)25-17-4-2-3-15(23)21(17)14-5-8-19-13(11-14)9-10-28-19/h2-8,11,25H,9-10H2,1H3,(H,26,27).
What are the key properties of 6-[3-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)anilino]-3-fluoro-2-methylbenzoic acid?
6-[3-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)anilino]-3-fluoro-2-methylbenzoic acid has a molecular weight of 397.83 g/mol, XLogP of 5.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)anilino]-3-fluoro-2-methylbenzoic acid is sourced from PubChem (CID 156702912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).