2-[(2-but-2-ynoxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid

C22H21NO4 — CID 59314368

IUPAC2-[(2-but-2-ynoxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCC#CCOc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1
InChIInChI=1S/C22H21NO4/c1-3-4-12-27-19-15(2)8-7-11-18(19)20(24)23-22(21(25)26)13-16-9-5-6-10-17(16)14-22/h5-11H,12-14H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyTXJJQBNFCCVHOA-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.75
Rot. Bonds5

About 2-[(2-but-2-ynoxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid

2-[(2-but-2-ynoxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 59314368) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 2-[(2-but-2-ynoxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[(2-but-2-ynoxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid
PubChem CID59314368
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name2-[(2-but-2-ynoxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCC#CCOc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1
InChIInChI=1S/C22H21NO4/c1-3-4-12-27-19-15(2)8-7-11-18(19)20(24)23-22(21(25)26)13-16-9-5-6-10-17(16)14-22/h5-11H,12-14H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyTXJJQBNFCCVHOA-UHFFFAOYSA-N
XLogP2.75
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[3-methyl-2-(2-methylpropanoyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 25160922
2-[(2-cyclopentyl-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid
CID 25160673
5-cyano-2-[(3-methyl-2-propan-2-yloxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid
CID 59314103
methyl 2-[(3-methyl-2-prop-2-enoxybenzoyl)amino]-1,3-dihydrophenalene-2-carboxylate
CID 59314222
2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-dihydroindene-2-carboxylic acid
CID 25159359
2-[(2-hex-2-enyl-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid
CID 68720571
2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-5-fluoro-1,3-dihydroindene-2-carboxylic acid
CID 25160667
2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2,5-dicarboxylic acid
CID 59314361
2-(1H-indole-4-carbonylamino)-1,3-dihydroindene-2-carboxylic acid
CID 59314163
2-[(3-chloro-2-propan-2-yloxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;2-[(3-chloro-2-prop-2-enoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid
CID 68720996
(2S)-5-fluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 71044102
3-(naphthalene-1-carbonylamino)-2,4-dihydrochromene-3-carboxylic acid
CID 167849067

Frequently Asked Questions

What is the IUPAC name of 2-[(2-but-2-ynoxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[(2-but-2-ynoxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid (CID 59314368) is 2-[(2-but-2-ynoxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[(2-but-2-ynoxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[(2-but-2-ynoxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid is CC#CCOc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1.
What is the InChIKey of 2-[(2-but-2-ynoxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is TXJJQBNFCCVHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-3-4-12-27-19-15(2)8-7-11-18(19)20(24)23-22(21(25)26)13-16-9-5-6-10-17(16)14-22/h5-11H,12-14H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-[(2-but-2-ynoxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid?
2-[(2-but-2-ynoxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 363.41 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-but-2-ynoxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 59314368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).