4-[3-[[(2R)-2-methoxycyclopentyl]oxymethyl]-4-(3-methoxy-2,4,5-trimethylphenyl)anilino]oxane-4-carboxylic acid

C29H39NO6 — CID 170280599

About 4-[3-[[(2R)-2-methoxycyclopentyl]oxymethyl]-4-(3-methoxy-2,4,5-trimethylphenyl)anilino]oxane-4-carboxylic acid

4-[3-[[(2R)-2-methoxycyclopentyl]oxymethyl]-4-(3-methoxy-2,4,5-trimethylphenyl)anilino]oxane-4-carboxylic acid (PubChem CID 170280599) has the molecular formula C29H39NO6 and a molecular weight of 497.63 g/mol. Its IUPAC name is 4-[3-[[(2R)-2-methoxycyclopentyl]oxymethyl]-4-(3-methoxy-2,4,5-trimethylphenyl)anilino]oxane-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[[(2R)-2-methoxycyclopentyl]oxymethyl]-4-(3-methoxy-2,4,5-trimethylphenyl)anilino]oxane-4-carboxylic acid
• PubChem CID: 170280599
• Molecular Formula: C29H39NO6
• Molecular Weight: 497.63 g/mol
• Exact Mass: 497.28
• IUPAC Name: 4-[3-[[(2R)-2-methoxycyclopentyl]oxymethyl]-4-(3-methoxy-2,4,5-trimethylphenyl)anilino]oxane-4-carboxylic acid
• SMILES: COc1c(C)c(C)cc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CCC[C@H]2OC)c1C
• InChI: InChI=1S/C29H39NO6/c1-18-15-24(20(3)27(34-5)19(18)2)23-10-9-22(30-29(28(31)32)11-13-35-14-12-29)16-21(23)17-36-26-8-6-7-25(26)33-4/h9-10,15-16,25-26,30H,6-8,11-14,17H2,1-5H3,(H,31,32)/t25-,26?/m1/s1
• InChIKey: PZAHNRYEJHUHDC-DCWQJPKNSA-N
• XLogP: 5.42
• TPSA: 86.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.63
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(2R)-2-methoxycyclopentyl]oxymethyl]-4-(3-methoxy-2,4,5-trimethylphenyl)anilino]oxane-4-carboxylic acid?

The IUPAC name of 4-[3-[[(2R)-2-methoxycyclopentyl]oxymethyl]-4-(3-methoxy-2,4,5-trimethylphenyl)anilino]oxane-4-carboxylic acid (CID 170280599) is 4-[3-[[(2R)-2-methoxycyclopentyl]oxymethyl]-4-(3-methoxy-2,4,5-trimethylphenyl)anilino]oxane-4-carboxylic acid.

What is the SMILES notation for 4-[3-[[(2R)-2-methoxycyclopentyl]oxymethyl]-4-(3-methoxy-2,4,5-trimethylphenyl)anilino]oxane-4-carboxylic acid?

The canonical SMILES for 4-[3-[[(2R)-2-methoxycyclopentyl]oxymethyl]-4-(3-methoxy-2,4,5-trimethylphenyl)anilino]oxane-4-carboxylic acid is COc1c(C)c(C)cc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CCC[C@H]2OC)c1C.

What is the InChIKey of 4-[3-[[(2R)-2-methoxycyclopentyl]oxymethyl]-4-(3-methoxy-2,4,5-trimethylphenyl)anilino]oxane-4-carboxylic acid?

The InChIKey is PZAHNRYEJHUHDC-DCWQJPKNSA-N. The full InChI is InChI=1S/C29H39NO6/c1-18-15-24(20(3)27(34-5)19(18)2)23-10-9-22(30-29(28(31)32)11-13-35-14-12-29)16-21(23)17-36-26-8-6-7-25(26)33-4/h9-10,15-16,25-26,30H,6-8,11-14,17H2,1-5H3,(H,31,32)/t25-,26?/m1/s1.

What are the key properties of 4-[3-[[(2R)-2-methoxycyclopentyl]oxymethyl]-4-(3-methoxy-2,4,5-trimethylphenyl)anilino]oxane-4-carboxylic acid?

4-[3-[[(2R)-2-methoxycyclopentyl]oxymethyl]-4-(3-methoxy-2,4,5-trimethylphenyl)anilino]oxane-4-carboxylic acid has a molecular weight of 497.63 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[(2R)-2-methoxycyclopentyl]oxymethyl]-4-(3-methoxy-2,4,5-trimethylphenyl)anilino]oxane-4-carboxylic acid is sourced from PubChem (CID 170280599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).