1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-methoxy-4,5-dimethylphenyl)anilino]-3,3-difluorocyclobutane-1-carboxylic acid

C30H31F2NO4 — CID 170280480

About 1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-methoxy-4,5-dimethylphenyl)anilino]-3,3-difluorocyclobutane-1-carboxylic acid

1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-methoxy-4,5-dimethylphenyl)anilino]-3,3-difluorocyclobutane-1-carboxylic acid (PubChem CID 170280480) has the molecular formula C30H31F2NO4 and a molecular weight of 507.58 g/mol. Its IUPAC name is 1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-methoxy-4,5-dimethylphenyl)anilino]-3,3-difluorocyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-methoxy-4,5-dimethylphenyl)anilino]-3,3-difluorocyclobutane-1-carboxylic acid
• PubChem CID: 170280480
• Molecular Formula: C30H31F2NO4
• Molecular Weight: 507.58 g/mol
• Exact Mass: 507.22
• IUPAC Name: 1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-methoxy-4,5-dimethylphenyl)anilino]-3,3-difluorocyclobutane-1-carboxylic acid
• SMILES: COc1cc(-c2ccc(NC3(C(=O)O)CC(F)(F)C3)cc2COC2Cc3ccccc3C2)cc(C)c1C
• InChI: InChI=1S/C30H31F2NO4/c1-18-10-22(14-27(36-3)19(18)2)26-9-8-24(33-29(28(34)35)16-30(31,32)17-29)11-23(26)15-37-25-12-20-6-4-5-7-21(20)13-25/h4-11,14,25,33H,12-13,15-17H2,1-3H3,(H,34,35)
• InChIKey: ZHECOAWDUINMKN-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.58
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-methoxy-4,5-dimethylphenyl)anilino]-3,3-difluorocyclobutane-1-carboxylic acid?

The IUPAC name of 1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-methoxy-4,5-dimethylphenyl)anilino]-3,3-difluorocyclobutane-1-carboxylic acid (CID 170280480) is 1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-methoxy-4,5-dimethylphenyl)anilino]-3,3-difluorocyclobutane-1-carboxylic acid.

What is the SMILES notation for 1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-methoxy-4,5-dimethylphenyl)anilino]-3,3-difluorocyclobutane-1-carboxylic acid?

The canonical SMILES for 1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-methoxy-4,5-dimethylphenyl)anilino]-3,3-difluorocyclobutane-1-carboxylic acid is COc1cc(-c2ccc(NC3(C(=O)O)CC(F)(F)C3)cc2COC2Cc3ccccc3C2)cc(C)c1C.

What is the InChIKey of 1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-methoxy-4,5-dimethylphenyl)anilino]-3,3-difluorocyclobutane-1-carboxylic acid?

The InChIKey is ZHECOAWDUINMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2NO4/c1-18-10-22(14-27(36-3)19(18)2)26-9-8-24(33-29(28(34)35)16-30(31,32)17-29)11-23(26)15-37-25-12-20-6-4-5-7-21(20)13-25/h4-11,14,25,33H,12-13,15-17H2,1-3H3,(H,34,35).

What are the key properties of 1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-methoxy-4,5-dimethylphenyl)anilino]-3,3-difluorocyclobutane-1-carboxylic acid?

1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-methoxy-4,5-dimethylphenyl)anilino]-3,3-difluorocyclobutane-1-carboxylic acid has a molecular weight of 507.58 g/mol, XLogP of 6.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-methoxy-4,5-dimethylphenyl)anilino]-3,3-difluorocyclobutane-1-carboxylic acid is sourced from PubChem (CID 170280480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).