2-[(3,5-dichloro-2-cyclobutyloxybenzoyl)amino]-5-fluoro-1,3-dihydroindene-2-carboxylic acid

C21H18Cl2FNO4 — CID 25160280

IUPAC2-[(3,5-dichloro-2-cyclobutyloxybenzoyl)amino]-5-fluoro-1,3-dihydroindene-2-carboxylic acid
SMILESO=C(NC1(C(=O)O)Cc2ccc(F)cc2C1)c1cc(Cl)cc(Cl)c1OC1CCC1
InChIInChI=1S/C21H18Cl2FNO4/c22-13-7-16(18(17(23)8-13)29-15-2-1-3-15)19(26)25-21(20(27)28)9-11-4-5-14(24)6-12(11)10-21/h4-8,15H,1-3,9-10H2,(H,25,26)(H,27,28)
InChIKeyKXMYCMOTDIYDMS-UHFFFAOYSA-N
MW438.28 g/mol
LogP4.42
Rot. Bonds5

About 2-[(3,5-dichloro-2-cyclobutyloxybenzoyl)amino]-5-fluoro-1,3-dihydroindene-2-carboxylic acid

2-[(3,5-dichloro-2-cyclobutyloxybenzoyl)amino]-5-fluoro-1,3-dihydroindene-2-carboxylic acid (PubChem CID 25160280) has the molecular formula C21H18Cl2FNO4 and a molecular weight of 438.28 g/mol. Its IUPAC name is 2-[(3,5-dichloro-2-cyclobutyloxybenzoyl)amino]-5-fluoro-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[(3,5-dichloro-2-cyclobutyloxybenzoyl)amino]-5-fluoro-1,3-dihydroindene-2-carboxylic acid
PubChem CID25160280
Molecular FormulaC21H18Cl2FNO4
Molecular Weight438.28 g/mol
Exact Mass437.06
IUPAC Name2-[(3,5-dichloro-2-cyclobutyloxybenzoyl)amino]-5-fluoro-1,3-dihydroindene-2-carboxylic acid
SMILESO=C(NC1(C(=O)O)Cc2ccc(F)cc2C1)c1cc(Cl)cc(Cl)c1OC1CCC1
InChIInChI=1S/C21H18Cl2FNO4/c22-13-7-16(18(17(23)8-13)29-15-2-1-3-15)19(26)25-21(20(27)28)9-11-4-5-14(24)6-12(11)10-21/h4-8,15H,1-3,9-10H2,(H,25,26)(H,27,28)
InChIKeyKXMYCMOTDIYDMS-UHFFFAOYSA-N
XLogP4.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.28
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichloro-2-cyclobutyloxybenzoyl)amino]-5-fluoro-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[(3,5-dichloro-2-cyclobutyloxybenzoyl)amino]-5-fluoro-1,3-dihydroindene-2-carboxylic acid (CID 25160280) is 2-[(3,5-dichloro-2-cyclobutyloxybenzoyl)amino]-5-fluoro-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[(3,5-dichloro-2-cyclobutyloxybenzoyl)amino]-5-fluoro-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[(3,5-dichloro-2-cyclobutyloxybenzoyl)amino]-5-fluoro-1,3-dihydroindene-2-carboxylic acid is O=C(NC1(C(=O)O)Cc2ccc(F)cc2C1)c1cc(Cl)cc(Cl)c1OC1CCC1.
What is the InChIKey of 2-[(3,5-dichloro-2-cyclobutyloxybenzoyl)amino]-5-fluoro-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is KXMYCMOTDIYDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2FNO4/c22-13-7-16(18(17(23)8-13)29-15-2-1-3-15)19(26)25-21(20(27)28)9-11-4-5-14(24)6-12(11)10-21/h4-8,15H,1-3,9-10H2,(H,25,26)(H,27,28).
What are the key properties of 2-[(3,5-dichloro-2-cyclobutyloxybenzoyl)amino]-5-fluoro-1,3-dihydroindene-2-carboxylic acid?
2-[(3,5-dichloro-2-cyclobutyloxybenzoyl)amino]-5-fluoro-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 438.28 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichloro-2-cyclobutyloxybenzoyl)amino]-5-fluoro-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 25160280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).