2-[(3-methyl-2-prop-2-enoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid

C21H21NO4 — CID 59314284

IUPAC2-[(3-methyl-2-prop-2-enoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid
SMILESC=CCOc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1
InChIInChI=1S/C21H21NO4/c1-3-11-26-18-14(2)7-6-10-17(18)19(23)22-21(20(24)25)12-15-8-4-5-9-16(15)13-21/h3-10H,1,11-13H2,2H3,(H,22,23)(H,24,25)
InChIKeyBGHPCLFHLVTPQG-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.91
Rot. Bonds6

About 2-[(3-methyl-2-prop-2-enoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid

2-[(3-methyl-2-prop-2-enoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 59314284) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-[(3-methyl-2-prop-2-enoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[(3-methyl-2-prop-2-enoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid
PubChem CID59314284
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name2-[(3-methyl-2-prop-2-enoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid
SMILESC=CCOc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1
InChIInChI=1S/C21H21NO4/c1-3-11-26-18-14(2)7-6-10-17(18)19(23)22-21(20(24)25)12-15-8-4-5-9-16(15)13-21/h3-10H,1,11-13H2,2H3,(H,22,23)(H,24,25)
InChIKeyBGHPCLFHLVTPQG-UHFFFAOYSA-N
XLogP2.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-2-prop-2-enoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[(3-methyl-2-prop-2-enoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid (CID 59314284) is 2-[(3-methyl-2-prop-2-enoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[(3-methyl-2-prop-2-enoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[(3-methyl-2-prop-2-enoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid is C=CCOc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1.
What is the InChIKey of 2-[(3-methyl-2-prop-2-enoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is BGHPCLFHLVTPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-3-11-26-18-14(2)7-6-10-17(18)19(23)22-21(20(24)25)12-15-8-4-5-9-16(15)13-21/h3-10H,1,11-13H2,2H3,(H,22,23)(H,24,25).
What are the key properties of 2-[(3-methyl-2-prop-2-enoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid?
2-[(3-methyl-2-prop-2-enoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 351.40 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-2-prop-2-enoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 59314284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).