2-[(6-cyclobutyloxy-5,6-dimethylcyclohexa-2,4-diene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid

C23H27NO4 — CID 163557389

IUPAC2-[(6-cyclobutyloxy-5,6-dimethylcyclohexa-2,4-diene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCC1=CC=CC(C(=O)NC2(C(=O)O)Cc3ccccc3C2)C1(C)OC1CCC1
InChIInChI=1S/C23H27NO4/c1-15-7-5-12-19(22(15,2)28-18-10-6-11-18)20(25)24-23(21(26)27)13-16-8-3-4-9-17(16)14-23/h3-5,7-9,12,18-19H,6,10-11,13-14H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyFOGWMPGUPRKJTJ-UHFFFAOYSA-N
MW381.47 g/mol
LogP3.18
Rot. Bonds5

About 2-[(6-cyclobutyloxy-5,6-dimethylcyclohexa-2,4-diene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid

2-[(6-cyclobutyloxy-5,6-dimethylcyclohexa-2,4-diene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 163557389) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 2-[(6-cyclobutyloxy-5,6-dimethylcyclohexa-2,4-diene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[(6-cyclobutyloxy-5,6-dimethylcyclohexa-2,4-diene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid
PubChem CID163557389
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name2-[(6-cyclobutyloxy-5,6-dimethylcyclohexa-2,4-diene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCC1=CC=CC(C(=O)NC2(C(=O)O)Cc3ccccc3C2)C1(C)OC1CCC1
InChIInChI=1S/C23H27NO4/c1-15-7-5-12-19(22(15,2)28-18-10-6-11-18)20(25)24-23(21(26)27)13-16-8-3-4-9-17(16)14-23/h3-5,7-9,12,18-19H,6,10-11,13-14H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyFOGWMPGUPRKJTJ-UHFFFAOYSA-N
XLogP3.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-cyclobutyloxy-5,6-dimethylcyclohexa-2,4-diene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[(6-cyclobutyloxy-5,6-dimethylcyclohexa-2,4-diene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid (CID 163557389) is 2-[(6-cyclobutyloxy-5,6-dimethylcyclohexa-2,4-diene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[(6-cyclobutyloxy-5,6-dimethylcyclohexa-2,4-diene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[(6-cyclobutyloxy-5,6-dimethylcyclohexa-2,4-diene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid is CC1=CC=CC(C(=O)NC2(C(=O)O)Cc3ccccc3C2)C1(C)OC1CCC1.
What is the InChIKey of 2-[(6-cyclobutyloxy-5,6-dimethylcyclohexa-2,4-diene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is FOGWMPGUPRKJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-15-7-5-12-19(22(15,2)28-18-10-6-11-18)20(25)24-23(21(26)27)13-16-8-3-4-9-17(16)14-23/h3-5,7-9,12,18-19H,6,10-11,13-14H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 2-[(6-cyclobutyloxy-5,6-dimethylcyclohexa-2,4-diene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid?
2-[(6-cyclobutyloxy-5,6-dimethylcyclohexa-2,4-diene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 381.47 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-cyclobutyloxy-5,6-dimethylcyclohexa-2,4-diene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 163557389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).