2-[[3-fluoro-4-methoxy-5-(3-propan-2-ylphenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid

C27H26FNO4 — CID 67239926

IUPAC2-[[3-fluoro-4-methoxy-5-(3-propan-2-ylphenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCOc1c(F)cc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1-c1cccc(C(C)C)c1
InChIInChI=1S/C27H26FNO4/c1-16(2)17-9-6-10-18(11-17)22-12-21(13-23(28)24(22)33-3)25(30)29-27(26(31)32)14-19-7-4-5-8-20(19)15-27/h4-13,16H,14-15H2,1-3H3,(H,29,30)(H,31,32)
InChIKeyGHTUGNMNAUFKMX-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.98
Rot. Bonds6

About 2-[[3-fluoro-4-methoxy-5-(3-propan-2-ylphenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid

2-[[3-fluoro-4-methoxy-5-(3-propan-2-ylphenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 67239926) has the molecular formula C27H26FNO4 and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-[[3-fluoro-4-methoxy-5-(3-propan-2-ylphenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[[3-fluoro-4-methoxy-5-(3-propan-2-ylphenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
PubChem CID67239926
Molecular FormulaC27H26FNO4
Molecular Weight447.51 g/mol
Exact Mass447.18
IUPAC Name2-[[3-fluoro-4-methoxy-5-(3-propan-2-ylphenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCOc1c(F)cc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1-c1cccc(C(C)C)c1
InChIInChI=1S/C27H26FNO4/c1-16(2)17-9-6-10-18(11-17)22-12-21(13-23(28)24(22)33-3)25(30)29-27(26(31)32)14-19-7-4-5-8-20(19)15-27/h4-13,16H,14-15H2,1-3H3,(H,29,30)(H,31,32)
InChIKeyGHTUGNMNAUFKMX-UHFFFAOYSA-N
XLogP4.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-fluoro-4-methoxy-5-(3-propan-2-ylphenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[[3-fluoro-4-methoxy-5-(3-propan-2-ylphenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid (CID 67239926) is 2-[[3-fluoro-4-methoxy-5-(3-propan-2-ylphenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[[3-fluoro-4-methoxy-5-(3-propan-2-ylphenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[[3-fluoro-4-methoxy-5-(3-propan-2-ylphenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid is COc1c(F)cc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1-c1cccc(C(C)C)c1.
What is the InChIKey of 2-[[3-fluoro-4-methoxy-5-(3-propan-2-ylphenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is GHTUGNMNAUFKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO4/c1-16(2)17-9-6-10-18(11-17)22-12-21(13-23(28)24(22)33-3)25(30)29-27(26(31)32)14-19-7-4-5-8-20(19)15-27/h4-13,16H,14-15H2,1-3H3,(H,29,30)(H,31,32).
What are the key properties of 2-[[3-fluoro-4-methoxy-5-(3-propan-2-ylphenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
2-[[3-fluoro-4-methoxy-5-(3-propan-2-ylphenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 447.51 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-fluoro-4-methoxy-5-(3-propan-2-ylphenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 67239926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).