5,6-difluoro-2-[(3-methyl-2-prop-1-enylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid

C21H19F2NO3 — CID 68589822

IUPAC5,6-difluoro-2-[(3-methyl-2-prop-1-enylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCC=Cc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2cc(F)c(F)cc2C1
InChIInChI=1S/C21H19F2NO3/c1-3-5-15-12(2)6-4-7-16(15)19(25)24-21(20(26)27)10-13-8-17(22)18(23)9-14(13)11-21/h3-9H,10-11H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyUHRGPFIPUHZRNO-UHFFFAOYSA-N
MW371.38 g/mol
LogP3.66
Rot. Bonds4

About 5,6-difluoro-2-[(3-methyl-2-prop-1-enylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid

5,6-difluoro-2-[(3-methyl-2-prop-1-enylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 68589822) has the molecular formula C21H19F2NO3 and a molecular weight of 371.38 g/mol. Its IUPAC name is 5,6-difluoro-2-[(3-methyl-2-prop-1-enylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name5,6-difluoro-2-[(3-methyl-2-prop-1-enylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid
PubChem CID68589822
Molecular FormulaC21H19F2NO3
Molecular Weight371.38 g/mol
Exact Mass371.13
IUPAC Name5,6-difluoro-2-[(3-methyl-2-prop-1-enylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCC=Cc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2cc(F)c(F)cc2C1
InChIInChI=1S/C21H19F2NO3/c1-3-5-15-12(2)6-4-7-16(15)19(25)24-21(20(26)27)10-13-8-17(22)18(23)9-14(13)11-21/h3-9H,10-11H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyUHRGPFIPUHZRNO-UHFFFAOYSA-N
XLogP3.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-2-[(3-methyl-2-prop-1-enylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 5,6-difluoro-2-[(3-methyl-2-prop-1-enylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid (CID 68589822) is 5,6-difluoro-2-[(3-methyl-2-prop-1-enylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 5,6-difluoro-2-[(3-methyl-2-prop-1-enylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 5,6-difluoro-2-[(3-methyl-2-prop-1-enylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid is CC=Cc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2cc(F)c(F)cc2C1.
What is the InChIKey of 5,6-difluoro-2-[(3-methyl-2-prop-1-enylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is UHRGPFIPUHZRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO3/c1-3-5-15-12(2)6-4-7-16(15)19(25)24-21(20(26)27)10-13-8-17(22)18(23)9-14(13)11-21/h3-9H,10-11H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 5,6-difluoro-2-[(3-methyl-2-prop-1-enylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid?
5,6-difluoro-2-[(3-methyl-2-prop-1-enylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 371.38 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-2-[(3-methyl-2-prop-1-enylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 68589822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).