2-[4-[[9-(3-ethylsulfonylpropoxy)-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2-fluorophenyl]cyclopropane-1-carboxylic acid

C31H33FO7S — CID 118644926

About 2-[4-[[9-(3-ethylsulfonylpropoxy)-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2-fluorophenyl]cyclopropane-1-carboxylic acid

2-[4-[[9-(3-ethylsulfonylpropoxy)-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2-fluorophenyl]cyclopropane-1-carboxylic acid (PubChem CID 118644926) has the molecular formula C31H33FO7S and a molecular weight of 568.66 g/mol. Its IUPAC name is 2-[4-[[9-(3-ethylsulfonylpropoxy)-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2-fluorophenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[9-(3-ethylsulfonylpropoxy)-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2-fluorophenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 118644926
• Molecular Formula: C31H33FO7S
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.19
• IUPAC Name: 2-[4-[[9-(3-ethylsulfonylpropoxy)-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2-fluorophenyl]cyclopropane-1-carboxylic acid
• SMILES: CCS(=O)(=O)CCCOc1cc(C)c2c(c1)CCOc1ccc(COc3ccc(C4CC4C(=O)O)c(F)c3)cc1-2
• InChI: InChI=1S/C31H33FO7S/c1-3-40(35,36)12-4-10-37-23-13-19(2)30-21(15-23)9-11-38-29-8-5-20(14-27(29)30)18-39-22-6-7-24(28(32)16-22)25-17-26(25)31(33)34/h5-8,13-16,25-26H,3-4,9-12,17-18H2,1-2H3,(H,33,34)
• InChIKey: YLGDCKPEOLQJFT-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[9-(3-ethylsulfonylpropoxy)-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2-fluorophenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 2-[4-[[9-(3-ethylsulfonylpropoxy)-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2-fluorophenyl]cyclopropane-1-carboxylic acid (CID 118644926) is 2-[4-[[9-(3-ethylsulfonylpropoxy)-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2-fluorophenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 2-[4-[[9-(3-ethylsulfonylpropoxy)-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2-fluorophenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 2-[4-[[9-(3-ethylsulfonylpropoxy)-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2-fluorophenyl]cyclopropane-1-carboxylic acid is CCS(=O)(=O)CCCOc1cc(C)c2c(c1)CCOc1ccc(COc3ccc(C4CC4C(=O)O)c(F)c3)cc1-2.

What is the InChIKey of 2-[4-[[9-(3-ethylsulfonylpropoxy)-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2-fluorophenyl]cyclopropane-1-carboxylic acid?

The InChIKey is YLGDCKPEOLQJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FO7S/c1-3-40(35,36)12-4-10-37-23-13-19(2)30-21(15-23)9-11-38-29-8-5-20(14-27(29)30)18-39-22-6-7-24(28(32)16-22)25-17-26(25)31(33)34/h5-8,13-16,25-26H,3-4,9-12,17-18H2,1-2H3,(H,33,34).

What are the key properties of 2-[4-[[9-(3-ethylsulfonylpropoxy)-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2-fluorophenyl]cyclopropane-1-carboxylic acid?

2-[4-[[9-(3-ethylsulfonylpropoxy)-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2-fluorophenyl]cyclopropane-1-carboxylic acid has a molecular weight of 568.66 g/mol, XLogP of 5.71, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[9-(3-ethylsulfonylpropoxy)-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2-fluorophenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118644926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).