5-chloro-2-[[2-[3-(furan-3-yl)phenoxy]-2-methylpropanoyl]amino]benzoic acid

C21H18ClNO5 — CID 66680724

IUPAC5-chloro-2-[[2-[3-(furan-3-yl)phenoxy]-2-methylpropanoyl]amino]benzoic acid
SMILESCC(C)(Oc1cccc(-c2ccoc2)c1)C(=O)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C21H18ClNO5/c1-21(2,20(26)23-18-7-6-15(22)11-17(18)19(24)25)28-16-5-3-4-13(10-16)14-8-9-27-12-14/h3-12H,1-2H3,(H,23,26)(H,24,25)
InChIKeyIAENJYHKPNSMAL-UHFFFAOYSA-N
MW399.83 g/mol
LogP5.09
Rot. Bonds6

About 5-chloro-2-[[2-[3-(furan-3-yl)phenoxy]-2-methylpropanoyl]amino]benzoic acid

5-chloro-2-[[2-[3-(furan-3-yl)phenoxy]-2-methylpropanoyl]amino]benzoic acid (PubChem CID 66680724) has the molecular formula C21H18ClNO5 and a molecular weight of 399.83 g/mol. Its IUPAC name is 5-chloro-2-[[2-[3-(furan-3-yl)phenoxy]-2-methylpropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[[2-[3-(furan-3-yl)phenoxy]-2-methylpropanoyl]amino]benzoic acid
PubChem CID66680724
Molecular FormulaC21H18ClNO5
Molecular Weight399.83 g/mol
Exact Mass399.09
IUPAC Name5-chloro-2-[[2-[3-(furan-3-yl)phenoxy]-2-methylpropanoyl]amino]benzoic acid
SMILESCC(C)(Oc1cccc(-c2ccoc2)c1)C(=O)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C21H18ClNO5/c1-21(2,20(26)23-18-7-6-15(22)11-17(18)19(24)25)28-16-5-3-4-13(10-16)14-8-9-27-12-14/h3-12H,1-2H3,(H,23,26)(H,24,25)
InChIKeyIAENJYHKPNSMAL-UHFFFAOYSA-N
XLogP5.09
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.83
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[2-[3-(furan-3-yl)phenoxy]-2-methylpropanoyl]amino]benzoic acid?
The IUPAC name of 5-chloro-2-[[2-[3-(furan-3-yl)phenoxy]-2-methylpropanoyl]amino]benzoic acid (CID 66680724) is 5-chloro-2-[[2-[3-(furan-3-yl)phenoxy]-2-methylpropanoyl]amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[[2-[3-(furan-3-yl)phenoxy]-2-methylpropanoyl]amino]benzoic acid?
The canonical SMILES for 5-chloro-2-[[2-[3-(furan-3-yl)phenoxy]-2-methylpropanoyl]amino]benzoic acid is CC(C)(Oc1cccc(-c2ccoc2)c1)C(=O)Nc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-[[2-[3-(furan-3-yl)phenoxy]-2-methylpropanoyl]amino]benzoic acid?
The InChIKey is IAENJYHKPNSMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO5/c1-21(2,20(26)23-18-7-6-15(22)11-17(18)19(24)25)28-16-5-3-4-13(10-16)14-8-9-27-12-14/h3-12H,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 5-chloro-2-[[2-[3-(furan-3-yl)phenoxy]-2-methylpropanoyl]amino]benzoic acid?
5-chloro-2-[[2-[3-(furan-3-yl)phenoxy]-2-methylpropanoyl]amino]benzoic acid has a molecular weight of 399.83 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[2-[3-(furan-3-yl)phenoxy]-2-methylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 66680724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).