5-fluoro-2-(3-methyl-2-propan-2-yloxyanilino)-1,3-dihydroindene-2-carboxylic acid

C20H22FNO3 — CID 151137078

IUPAC5-fluoro-2-(3-methyl-2-propan-2-yloxyanilino)-1,3-dihydroindene-2-carboxylic acid
SMILESCc1cccc(NC2(C(=O)O)Cc3ccc(F)cc3C2)c1OC(C)C
InChIInChI=1S/C20H22FNO3/c1-12(2)25-18-13(3)5-4-6-17(18)22-20(19(23)24)10-14-7-8-16(21)9-15(14)11-20/h4-9,12,22H,10-11H2,1-3H3,(H,23,24)
InChIKeyMVKPJDDQNDZVFU-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.96
Rot. Bonds5

About 5-fluoro-2-(3-methyl-2-propan-2-yloxyanilino)-1,3-dihydroindene-2-carboxylic acid

5-fluoro-2-(3-methyl-2-propan-2-yloxyanilino)-1,3-dihydroindene-2-carboxylic acid (PubChem CID 151137078) has the molecular formula C20H22FNO3 and a molecular weight of 343.40 g/mol. Its IUPAC name is 5-fluoro-2-(3-methyl-2-propan-2-yloxyanilino)-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-2-(3-methyl-2-propan-2-yloxyanilino)-1,3-dihydroindene-2-carboxylic acid
PubChem CID151137078
Molecular FormulaC20H22FNO3
Molecular Weight343.40 g/mol
Exact Mass343.16
IUPAC Name5-fluoro-2-(3-methyl-2-propan-2-yloxyanilino)-1,3-dihydroindene-2-carboxylic acid
SMILESCc1cccc(NC2(C(=O)O)Cc3ccc(F)cc3C2)c1OC(C)C
InChIInChI=1S/C20H22FNO3/c1-12(2)25-18-13(3)5-4-6-17(18)22-20(19(23)24)10-14-7-8-16(21)9-15(14)11-20/h4-9,12,22H,10-11H2,1-3H3,(H,23,24)
InChIKeyMVKPJDDQNDZVFU-UHFFFAOYSA-N
XLogP3.96
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(3-methyl-2-propan-2-yloxyanilino)-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 5-fluoro-2-(3-methyl-2-propan-2-yloxyanilino)-1,3-dihydroindene-2-carboxylic acid (CID 151137078) is 5-fluoro-2-(3-methyl-2-propan-2-yloxyanilino)-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 5-fluoro-2-(3-methyl-2-propan-2-yloxyanilino)-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 5-fluoro-2-(3-methyl-2-propan-2-yloxyanilino)-1,3-dihydroindene-2-carboxylic acid is Cc1cccc(NC2(C(=O)O)Cc3ccc(F)cc3C2)c1OC(C)C.
What is the InChIKey of 5-fluoro-2-(3-methyl-2-propan-2-yloxyanilino)-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is MVKPJDDQNDZVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO3/c1-12(2)25-18-13(3)5-4-6-17(18)22-20(19(23)24)10-14-7-8-16(21)9-15(14)11-20/h4-9,12,22H,10-11H2,1-3H3,(H,23,24).
What are the key properties of 5-fluoro-2-(3-methyl-2-propan-2-yloxyanilino)-1,3-dihydroindene-2-carboxylic acid?
5-fluoro-2-(3-methyl-2-propan-2-yloxyanilino)-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 343.40 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(3-methyl-2-propan-2-yloxyanilino)-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 151137078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).