1-[[5-chloro-4-[[(1S)-4-[3-[5-(2,2-dimethylcyclopentyl)pentoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]-3-ethylazetidine-3-carboxylic acid

C43H56ClNO5 — CID 166894546

About 1-[[5-chloro-4-[[(1S)-4-[3-[5-(2,2-dimethylcyclopentyl)pentoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]-3-ethylazetidine-3-carboxylic acid

1-[[5-chloro-4-[[(1S)-4-[3-[5-(2,2-dimethylcyclopentyl)pentoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]-3-ethylazetidine-3-carboxylic acid (PubChem CID 166894546) has the molecular formula C43H56ClNO5 and a molecular weight of 702.38 g/mol. Its IUPAC name is 1-[[5-chloro-4-[[(1S)-4-[3-[5-(2,2-dimethylcyclopentyl)pentoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]-3-ethylazetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[5-chloro-4-[[(1S)-4-[3-[5-(2,2-dimethylcyclopentyl)pentoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]-3-ethylazetidine-3-carboxylic acid
• PubChem CID: 166894546
• Molecular Formula: C43H56ClNO5
• Molecular Weight: 702.38 g/mol
• Exact Mass: 701.38
• IUPAC Name: 1-[[5-chloro-4-[[(1S)-4-[3-[5-(2,2-dimethylcyclopentyl)pentoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]-3-ethylazetidine-3-carboxylic acid
• SMILES: CCOc1cc(O[C@H]2CCc3c(-c4cccc(OCCCCCC5CCCC5(C)C)c4C)cccc32)c(Cl)cc1CN1CC(CC)(C(=O)O)C1
• InChI: InChI=1S/C43H56ClNO5/c1-6-43(41(46)47)27-45(28-43)26-30-24-36(44)40(25-39(30)48-7-2)50-38-21-20-34-33(17-11-18-35(34)38)32-16-12-19-37(29(32)3)49-23-10-8-9-14-31-15-13-22-42(31,4)5/h11-12,16-19,24-25,31,38H,6-10,13-15,20-23,26-28H2,1-5H3,(H,46,47)/t31?,38-/m0/s1
• InChIKey: VUCVBWFYSCKQAU-ZENVVIPHSA-N
• XLogP: 10.84
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.38
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-4-[[(1S)-4-[3-[5-(2,2-dimethylcyclopentyl)pentoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]-3-ethylazetidine-3-carboxylic acid?

The IUPAC name of 1-[[5-chloro-4-[[(1S)-4-[3-[5-(2,2-dimethylcyclopentyl)pentoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]-3-ethylazetidine-3-carboxylic acid (CID 166894546) is 1-[[5-chloro-4-[[(1S)-4-[3-[5-(2,2-dimethylcyclopentyl)pentoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]-3-ethylazetidine-3-carboxylic acid.

What is the SMILES notation for 1-[[5-chloro-4-[[(1S)-4-[3-[5-(2,2-dimethylcyclopentyl)pentoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]-3-ethylazetidine-3-carboxylic acid?

The canonical SMILES for 1-[[5-chloro-4-[[(1S)-4-[3-[5-(2,2-dimethylcyclopentyl)pentoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]-3-ethylazetidine-3-carboxylic acid is CCOc1cc(O[C@H]2CCc3c(-c4cccc(OCCCCCC5CCCC5(C)C)c4C)cccc32)c(Cl)cc1CN1CC(CC)(C(=O)O)C1.

What is the InChIKey of 1-[[5-chloro-4-[[(1S)-4-[3-[5-(2,2-dimethylcyclopentyl)pentoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]-3-ethylazetidine-3-carboxylic acid?

The InChIKey is VUCVBWFYSCKQAU-ZENVVIPHSA-N. The full InChI is InChI=1S/C43H56ClNO5/c1-6-43(41(46)47)27-45(28-43)26-30-24-36(44)40(25-39(30)48-7-2)50-38-21-20-34-33(17-11-18-35(34)38)32-16-12-19-37(29(32)3)49-23-10-8-9-14-31-15-13-22-42(31,4)5/h11-12,16-19,24-25,31,38H,6-10,13-15,20-23,26-28H2,1-5H3,(H,46,47)/t31?,38-/m0/s1.

What are the key properties of 1-[[5-chloro-4-[[(1S)-4-[3-[5-(2,2-dimethylcyclopentyl)pentoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]-3-ethylazetidine-3-carboxylic acid?

1-[[5-chloro-4-[[(1S)-4-[3-[5-(2,2-dimethylcyclopentyl)pentoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]-3-ethylazetidine-3-carboxylic acid has a molecular weight of 702.38 g/mol, XLogP of 10.84, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-chloro-4-[[(1S)-4-[3-[5-(2,2-dimethylcyclopentyl)pentoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]-3-ethylazetidine-3-carboxylic acid is sourced from PubChem (CID 166894546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).